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

C91H106N20O17 — CID 59336700

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
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
InChIInChI=1S/C91H106N20O17/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/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)
InChIKeyLQPFAELXJSCRDQ-UHFFFAOYSA-N
MW1751.97 g/mol
LogP8.37
Rot. Bonds51

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

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 (PubChem CID 59336700) has the molecular formula C91H106N20O17 and a molecular weight of 1751.97 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.

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
PubChem CID59336700
Molecular FormulaC91H106N20O17
Molecular Weight1751.97 g/mol
Exact Mass1750.80
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
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
InChIInChI=1S/C91H106N20O17/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/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)
InChIKeyLQPFAELXJSCRDQ-UHFFFAOYSA-N
XLogP8.37
TPSA491.99 Ų
H-Bond Donors11
H-Bond Acceptors27
Rotatable Bonds51
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001751.97
LogP ≤ 58.37
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1027

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 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?
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 (CID 59336700) 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.
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?
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 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.
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?
The InChIKey is LQPFAELXJSCRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H106N20O17/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/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).
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?
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 has a molecular weight of 1751.97 g/mol, XLogP of 8.37, 51 rotatable bonds, 11 hydrogen bond donors, and 27 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 is sourced from PubChem (CID 59336700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).