2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid

C70H89N9O17 — CID 160618093

IUPAC2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)Cc2ccc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Cc3ccc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Cc4ccc(OCC(=O)O)c(C(=O)N[C@@H](CCCCN)C(=O)Cc5ccc(OC)c(C(N)=O)c5)c4)c3)c2)cc1
InChIInChI=1S/C70H89N9O17/c1-92-60-25-17-42(33-48(60)65(75)86)37-57(81)55(16-8-12-32-74)79-69(90)51-36-45(20-28-63(51)96-41-64(84)85)40-59(83)54(15-7-11-31-73)78-68(89)50-35-44(19-27-62(50)94-3)39-58(82)53(14-6-10-30-72)77-67(88)49-34-43(18-26-61(49)93-2)38-56(80)52(13-5-9-29-71)76-66(87)46-21-23-47(24-22-46)70(91)95-4/h17-28,33-36,52-55H,5-16,29-32,37-41,71-74H2,1-4H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,84,85)/t52-,53-,54-,55-/m0/s1
InChIKeyRGISJFIFICTBML-RWNJCICYSA-N
MW1328.53 g/mol
LogP4.22
Rot. Bonds44

About 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid

2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid (PubChem CID 160618093) has the molecular formula C70H89N9O17 and a molecular weight of 1328.53 g/mol. Its IUPAC name is 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid
PubChem CID160618093
Molecular FormulaC70H89N9O17
Molecular Weight1328.53 g/mol
Exact Mass1327.64
IUPAC Name2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid
SMILESCOC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)Cc2ccc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Cc3ccc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Cc4ccc(OCC(=O)O)c(C(=O)N[C@@H](CCCCN)C(=O)Cc5ccc(OC)c(C(N)=O)c5)c4)c3)c2)cc1
InChIInChI=1S/C70H89N9O17/c1-92-60-25-17-42(33-48(60)65(75)86)37-57(81)55(16-8-12-32-74)79-69(90)51-36-45(20-28-63(51)96-41-64(84)85)40-59(83)54(15-7-11-31-73)78-68(89)50-35-44(19-27-62(50)94-3)39-58(82)53(14-6-10-30-72)77-67(88)49-34-43(18-26-61(49)93-2)38-56(80)52(13-5-9-29-71)76-66(87)46-21-23-47(24-22-46)70(91)95-4/h17-28,33-36,52-55H,5-16,29-32,37-41,71-74H2,1-4H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,84,85)/t52-,53-,54-,55-/m0/s1
InChIKeyRGISJFIFICTBML-RWNJCICYSA-N
XLogP4.22
TPSA432.37 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001328.53
LogP ≤ 54.22
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-[[5-[(3S)-3-acetamido-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzoyl]amino]-7-amino-2-oxoheptyl]-2-methoxybenzamide
CID 58359714
N-[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]-2-methoxy-5-(2-oxopropyl)benzamide
CID 58239487
2-[4-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-2-[[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-(3-carbamoyl-4-methoxyphenyl)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]phenoxy]acetic acid
CID 58359491
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-3,7-diamino-5,5,6,6-tetradeuterio-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide
CID 58359510
2-[4-[[(2S)-6-amino-2-[[5-[[(2S)-7-amino-2-[[5-[[(2S)-6-amino-2-[(2-phenylacetyl)amino]hexanoyl]amino]-2-methoxybenzoyl]amino]heptanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]phenoxy]acetic acid
CID 139502454
N-[(3S)-1-[3-[[(3S)-1-[3-[[(3S)-1-(3-acetyl-4-methoxyphenyl)-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]carbamoyl]-4-methoxyphenyl]-7-amino-2-oxoheptan-3-yl]-5-[(3S)-3,7-diamino-2-oxoheptyl]-2-methoxybenzamide
CID 149493261
2-[4-[[6-amino-2-[[5-[[6-amino-2-[[5-[[6-amino-2-[[5-(2,6-diaminohexanoylamino)-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-carbamoylphenoxy]acetic acid
CID 76733399
2-[2-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-7-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxoheptan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-[[(2S)-2,6-diaminohexanoyl]amino]phenoxy]acetic acid
CID 130309980
5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzamide;methane
CID 157456193
methyl 3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-[3-[[6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]benzoate
CID 123880897
5-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-1-[3-(5-aminopentylcarbamoyl)-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359660
5-[(3R)-3-amino-6-(carbamoylamino)-2-oxohexyl]-N-[(3R)-1-[3-[[(3R)-1-[3-[[(3R)-6-(carbamoylamino)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]carbamoyl]-4-methoxyphenyl]-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359712

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid (CID 160618093) is 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid is COC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)Cc2ccc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Cc3ccc(OC)c(C(=O)N[C@@H](CCCCN)C(=O)Cc4ccc(OCC(=O)O)c(C(=O)N[C@@H](CCCCN)C(=O)Cc5ccc(OC)c(C(N)=O)c5)c4)c3)c2)cc1.
What is the InChIKey of 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid?
The InChIKey is RGISJFIFICTBML-RWNJCICYSA-N. The full InChI is InChI=1S/C70H89N9O17/c1-92-60-25-17-42(33-48(60)65(75)86)37-57(81)55(16-8-12-32-74)79-69(90)51-36-45(20-28-63(51)96-41-64(84)85)40-59(83)54(15-7-11-31-73)78-68(89)50-35-44(19-27-62(50)94-3)39-58(82)53(14-6-10-30-72)77-67(88)49-34-43(18-26-61(49)93-2)38-56(80)52(13-5-9-29-71)76-66(87)46-21-23-47(24-22-46)70(91)95-4/h17-28,33-36,52-55H,5-16,29-32,37-41,71-74H2,1-4H3,(H2,75,86)(H,76,87)(H,77,88)(H,78,89)(H,79,90)(H,84,85)/t52-,53-,54-,55-/m0/s1.
What are the key properties of 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid?
2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid has a molecular weight of 1328.53 g/mol, XLogP of 4.22, 44 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[[5-[(3S)-7-amino-3-[(4-methoxycarbonylbenzoyl)amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-methoxybenzoyl]amino]-2-oxoheptyl]-2-[[(3S)-7-amino-1-(3-carbamoyl-4-methoxyphenyl)-2-oxoheptan-3-yl]carbamoyl]phenoxy]acetic acid is sourced from PubChem (CID 160618093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).