2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate

C182H206N40O31 — CID 157266363

IUPAC2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate
SMILESCC(Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)C(Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)C(CCCCCCCN)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.CC1Cc2ccc(cc2)CNCCN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CC(=O)N2CCN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC(=O)N3CCN(C(=O)Cn4cnc5c(=O)[nH]c(NC(=O)OCc6ccccc6)nc54)CC(=O)NCCCCCCCC(Cc4ccc(cc4)C3)C1Cc1ccc(cc1)C2
InChIInChI=1S/C91H106N20O17.C91H100N20O14/c1-62(44-63-23-29-66(30-24-63)47-94-38-42-107(54-79(117)118)76(113)51-110-60-98-81-83(96-59-97-84(81)110)102-90(124)127-57-70-18-10-6-11-19-70)73(46-65-27-33-68(34-28-65)49-93-37-41-106(53-78(115)116)75(112)50-109-40-35-74(100-88(109)122)101-89(123)126-56-69-16-8-5-9-17-69)72(22-14-3-2-4-15-36-92)45-64-25-31-67(32-26-64)48-95-39-43-108(55-80(119)120)77(114)52-111-61-99-82-85(111)103-87(104-86(82)121)105-91(125)128-58-71-20-12-7-13-21-71;1-62-44-63-23-29-66(30-24-63)47-92-37-39-104(79(116)54-110-60-96-81-83(94-59-95-84(81)110)100-90(121)124-57-70-18-10-6-11-19-70)51-76(113)106-41-43-108(78(115)53-109-38-35-74(98-88(109)119)99-89(120)123-56-69-16-8-5-9-17-69)52-77(114)105-40-42-107(80(117)55-111-61-97-82-85(111)101-87(102-86(82)118)103-91(122)125-58-71-20-12-7-13-21-71)50-75(112)93-36-15-4-2-3-14-22-72(45-64-25-31-67(48-105)32-26-64)73(62)46-65-27-33-68(49-106)34-28-65/h5-13,16-21,23-35,40,59-62,72-73,93-95H,2-4,14-15,22,36-39,41-58,92H2,1H3,(H,115,116)(H,117,118)(H,119,120)(H,96,97,102,124)(H,100,101,122,123)(H2,103,104,105,121,125);5-13,16-21,23-35,38,59-62,72-73,92H,2-4,14-15,22,36-37,39-58H2,1H3,(H,93,112)(H,94,95,100,121)(H,98,99,119,120)(H2,101,102,103,118,122)
InChIKeyAYARTNGNOBTLMK-UHFFFAOYSA-N
MW3449.90 g/mol
LogP17.16
Rot. Bonds66

About 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate

2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate (PubChem CID 157266363) has the molecular formula C182H206N40O31 and a molecular weight of 3449.90 g/mol. Its IUPAC name is 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate.

Molecular Properties

Compound Name2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate
PubChem CID157266363
Molecular FormulaC182H206N40O31
Molecular Weight3449.90 g/mol
Exact Mass3447.58
IUPAC Name2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate
SMILESCC(Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)C(Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)C(CCCCCCCN)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.CC1Cc2ccc(cc2)CNCCN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CC(=O)N2CCN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC(=O)N3CCN(C(=O)Cn4cnc5c(=O)[nH]c(NC(=O)OCc6ccccc6)nc54)CC(=O)NCCCCCCCC(Cc4ccc(cc4)C3)C1Cc1ccc(cc1)C2
InChIInChI=1S/C91H106N20O17.C91H100N20O14/c1-62(44-63-23-29-66(30-24-63)47-94-38-42-107(54-79(117)118)76(113)51-110-60-98-81-83(96-59-97-84(81)110)102-90(124)127-57-70-18-10-6-11-19-70)73(46-65-27-33-68(34-28-65)49-93-37-41-106(53-78(115)116)75(112)50-109-40-35-74(100-88(109)122)101-89(123)126-56-69-16-8-5-9-17-69)72(22-14-3-2-4-15-36-92)45-64-25-31-67(32-26-64)48-95-39-43-108(55-80(119)120)77(114)52-111-61-99-82-85(111)103-87(104-86(82)121)105-91(125)128-58-71-20-12-7-13-21-71;1-62-44-63-23-29-66(30-24-63)47-92-37-39-104(79(116)54-110-60-96-81-83(94-59-95-84(81)110)100-90(121)124-57-70-18-10-6-11-19-70)51-76(113)106-41-43-108(78(115)53-109-38-35-74(98-88(109)119)99-89(120)123-56-69-16-8-5-9-17-69)52-77(114)105-40-42-107(80(117)55-111-61-97-82-85(111)101-87(102-86(82)118)103-91(122)125-58-71-20-12-7-13-21-71)50-75(112)93-36-15-4-2-3-14-22-72(45-64-25-31-67(48-105)32-26-64)73(62)46-65-27-33-68(49-106)34-28-65/h5-13,16-21,23-35,40,59-62,72-73,93-95H,2-4,14-15,22,36-39,41-58,92H2,1H3,(H,115,116)(H,117,118)(H,119,120)(H,96,97,102,124)(H,100,101,122,123)(H2,103,104,105,121,125);5-13,16-21,23-35,38,59-62,72-73,92H,2-4,14-15,22,36-37,39-58H2,1H3,(H,93,112)(H,94,95,100,121)(H,98,99,119,120)(H2,101,102,103,118,122)
InChIKeyAYARTNGNOBTLMK-UHFFFAOYSA-N
XLogP17.16
TPSA891.72 Ų
H-Bond Donors17
H-Bond Acceptors51
Rotatable Bonds66
Heavy Atoms253
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003449.90
LogP ≤ 517.16
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1051

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate?
The IUPAC name of 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate (CID 157266363) is 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate.
What is the SMILES notation for 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate?
The canonical SMILES for 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate is CC(Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)C(Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)C(CCCCCCCN)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.CC1Cc2ccc(cc2)CNCCN(C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)CC(=O)N2CCN(C(=O)Cn3ccc(NC(=O)OCc4ccccc4)nc3=O)CC(=O)N3CCN(C(=O)Cn4cnc5c(=O)[nH]c(NC(=O)OCc6ccccc6)nc54)CC(=O)NCCCCCCCC(Cc4ccc(cc4)C3)C1Cc1ccc(cc1)C2.
What is the InChIKey of 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate?
The InChIKey is AYARTNGNOBTLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H106N20O17.C91H100N20O14/c1-62(44-63-23-29-66(30-24-63)47-94-38-42-107(54-79(117)118)76(113)51-110-60-98-81-83(96-59-97-84(81)110)102-90(124)127-57-70-18-10-6-11-19-70)73(46-65-27-33-68(34-28-65)49-93-37-41-106(53-78(115)116)75(112)50-109-40-35-74(100-88(109)122)101-89(123)126-56-69-16-8-5-9-17-69)72(22-14-3-2-4-15-36-92)45-64-25-31-67(32-26-64)48-95-39-43-108(55-80(119)120)77(114)52-111-61-99-82-85(111)103-87(104-86(82)121)105-91(125)128-58-71-20-12-7-13-21-71;1-62-44-63-23-29-66(30-24-63)47-92-37-39-104(79(116)54-110-60-96-81-83(94-59-95-84(81)110)100-90(121)124-57-70-18-10-6-11-19-70)51-76(113)106-41-43-108(78(115)53-109-38-35-74(98-88(109)119)99-89(120)123-56-69-16-8-5-9-17-69)52-77(114)105-40-42-107(80(117)55-111-61-97-82-85(111)101-87(102-86(82)118)103-91(122)125-58-71-20-12-7-13-21-71)50-75(112)93-36-15-4-2-3-14-22-72(45-64-25-31-67(48-105)32-26-64)73(62)46-65-27-33-68(49-106)34-28-65/h5-13,16-21,23-35,40,59-62,72-73,93-95H,2-4,14-15,22,36-39,41-58,92H2,1H3,(H,115,116)(H,117,118)(H,119,120)(H,96,97,102,124)(H,100,101,122,123)(H2,103,104,105,121,125);5-13,16-21,23-35,38,59-62,72-73,92H,2-4,14-15,22,36-37,39-58H2,1H3,(H,93,112)(H,94,95,100,121)(H,98,99,119,120)(H2,101,102,103,118,122).
What are the key properties of 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate?
2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate has a molecular weight of 3449.90 g/mol, XLogP of 17.16, 66 rotatable bonds, 17 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[10-amino-3-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[1-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]propan-2-yl]decyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid;benzyl N-[9-[2-[3-methyl-15,21,27-trioxo-25-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]-19-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]-10,13,16,19,22,25,28-heptazahexacyclo[20.13.6.62,16.25,8.237,40.245,48]tripentaconta-5,7,37,39,42,45,47,50,52-nonaen-13-yl]-2-oxoethyl]purin-6-yl]carbamate is sourced from PubChem (CID 157266363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).