2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid

C90H103N19O17 — CID 118487580

IUPAC2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid
SMILESCCC(CCC(CCC(C)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1
InChIInChI=1S/C90H103N19O17/c1-3-62(44-65-25-31-68(32-26-65)47-93-38-42-106(54-79(117)118)76(112)51-109-60-97-81-84(109)101-86(102-85(81)119)103-90(123)126-57-72-17-11-6-12-18-72)21-22-64(45-66-27-33-69(34-28-66)48-91-36-40-104(52-77(113)114)74(110)49-107-39-35-73(98-87(107)120)99-88(121)124-55-70-13-7-4-8-14-70)20-19-61(2)43-63-23-29-67(30-24-63)46-92-37-41-105(53-78(115)116)75(111)50-108-59-96-80-82(94-58-95-83(80)108)100-89(122)125-56-71-15-9-5-10-16-71/h4-18,23-35,39,58-62,64,91-93H,3,19-22,36-38,40-57H2,1-2H3,(H,113,114)(H,115,116)(H,117,118)(H,94,95,100,122)(H,98,99,120,121)(H2,101,102,103,119,123)
InChIKeyDSNOTTFEPUCMRB-UHFFFAOYSA-N
MW1722.93 g/mol
LogP9.04
Rot. Bonds49

About 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid

2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid (PubChem CID 118487580) has the molecular formula C90H103N19O17 and a molecular weight of 1722.93 g/mol. Its IUPAC name is 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid
PubChem CID118487580
Molecular FormulaC90H103N19O17
Molecular Weight1722.93 g/mol
Exact Mass1721.78
IUPAC Name2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid
SMILESCCC(CCC(CCC(C)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1
InChIInChI=1S/C90H103N19O17/c1-3-62(44-65-25-31-68(32-26-65)47-93-38-42-106(54-79(117)118)76(112)51-109-60-97-81-84(109)101-86(102-85(81)119)103-90(123)126-57-72-17-11-6-12-18-72)21-22-64(45-66-27-33-69(34-28-66)48-91-36-40-104(52-77(113)114)74(110)49-107-39-35-73(98-87(107)120)99-88(121)124-55-70-13-7-4-8-14-70)20-19-61(2)43-63-23-29-67(30-24-63)46-92-37-41-105(53-78(115)116)75(111)50-108-59-96-80-82(94-58-95-83(80)108)100-89(122)125-56-71-15-9-5-10-16-71/h4-18,23-35,39,58-62,64,91-93H,3,19-22,36-38,40-57H2,1-2H3,(H,113,114)(H,115,116)(H,117,118)(H,94,95,100,122)(H,98,99,120,121)(H2,101,102,103,119,123)
InChIKeyDSNOTTFEPUCMRB-UHFFFAOYSA-N
XLogP9.04
TPSA465.97 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds49
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001722.93
LogP ≤ 59.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

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-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]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-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid (CID 118487580) is 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid is CCC(CCC(CCC(C)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(NC(=O)OCc4ccccc4)ncnc32)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2ccc(NC(=O)OCc3ccccc3)nc2=O)cc1)Cc1ccc(CNCCN(CC(=O)O)C(=O)Cn2cnc3c(=O)[nH]c(NC(=O)OCc4ccccc4)nc32)cc1.
What is the InChIKey of 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid?
The InChIKey is DSNOTTFEPUCMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C90H103N19O17/c1-3-62(44-65-25-31-68(32-26-65)47-93-38-42-106(54-79(117)118)76(112)51-109-60-97-81-84(109)101-86(102-85(81)119)103-90(123)126-57-72-17-11-6-12-18-72)21-22-64(45-66-27-33-69(34-28-66)48-91-36-40-104(52-77(113)114)74(110)49-107-39-35-73(98-87(107)120)99-88(121)124-55-70-13-7-4-8-14-70)20-19-61(2)43-63-23-29-67(30-24-63)46-92-37-41-105(53-78(115)116)75(111)50-108-59-96-80-82(94-58-95-83(80)108)100-89(122)125-56-71-15-9-5-10-16-71/h4-18,23-35,39,58-62,64,91-93H,3,19-22,36-38,40-57H2,1-2H3,(H,113,114)(H,115,116)(H,117,118)(H,94,95,100,122)(H,98,99,120,121)(H2,101,102,103,119,123).
What are the key properties of 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid?
2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid has a molecular weight of 1722.93 g/mol, XLogP of 9.04, 49 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[5-[[4-[[2-[carboxymethyl-[2-[6-oxo-2-(phenylmethoxycarbonylamino)-1H-purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]methyl]-2-[4-[4-[[2-[carboxymethyl-[2-[6-(phenylmethoxycarbonylamino)purin-9-yl]acetyl]amino]ethylamino]methyl]phenyl]-3-methylbutyl]heptyl]phenyl]methylamino]ethyl-[2-[2-oxo-4-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 118487580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).