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

C60H83N9O12 — CID 58359510

IUPAC5-[(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
SMILES[2H]C([2H])(CN)C([2H])([2H])C[C@H](N)C(=O)Cc1ccc(OC)c(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(OC)c(C(N)=O)c4)c3)c2)c1
InChIInChI=1S/C60H83N9O12/c1-78-53-21-17-37(29-41(53)57(66)74)34-50(71)46(14-6-10-26-62)67-59(76)43-31-39(19-23-55(43)80-3)36-52(73)48(16-8-12-28-64)69-60(77)44-32-40(20-24-56(44)81-4)35-51(72)47(15-7-11-27-63)68-58(75)42-30-38(18-22-54(42)79-2)33-49(70)45(65)13-5-9-25-61/h17-24,29-32,45-48H,5-16,25-28,33-36,61-65H2,1-4H3,(H2,66,74)(H,67,76)(H,68,75)(H,69,77)/t45-,46-,47-,48-/m0/s1/i5D2,9D2
InChIKeyGCTYTSSUBZEJEW-GCCJWTNOSA-N
MW1126.40 g/mol
LogP3.51
Rot. Bonds39

About 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

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 (PubChem CID 58359510) has the molecular formula C60H83N9O12 and a molecular weight of 1126.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[(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
PubChem CID58359510
Molecular FormulaC60H83N9O12
Molecular Weight1126.40 g/mol
Exact Mass1125.64
IUPAC Name5-[(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
SMILES[2H]C([2H])(CN)C([2H])([2H])C[C@H](N)C(=O)Cc1ccc(OC)c(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(OC)c(C(N)=O)c4)c3)c2)c1
InChIInChI=1S/C60H83N9O12/c1-78-53-21-17-37(29-41(53)57(66)74)34-50(71)46(14-6-10-26-62)67-59(76)43-31-39(19-23-55(43)80-3)36-52(73)48(16-8-12-28-64)69-60(77)44-32-40(20-24-56(44)81-4)35-51(72)47(15-7-11-27-63)68-58(75)42-30-38(18-22-54(42)79-2)33-49(70)45(65)13-5-9-25-61/h17-24,29-32,45-48H,5-16,25-28,33-36,61-65H2,1-4H3,(H2,66,74)(H,67,76)(H,68,75)(H,69,77)/t45-,46-,47-,48-/m0/s1/i5D2,9D2
InChIKeyGCTYTSSUBZEJEW-GCCJWTNOSA-N
XLogP3.51
TPSA365.69 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds39
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001126.40
LogP ≤ 53.51
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-5-amino-7-[3-[[(3S)-1-[3-[[(3S)-1-(3-carbamoyl-4-methoxyphenyl)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamoyl]-4-methoxyphenyl]-6-oxoheptyl]carbamate;benzyl N-[(5S)-7-(3-carbamoyl-4-methoxyphenyl)-5-[[2-methoxy-5-[(3S)-3-[[2-methoxy-5-[(3S)-3-methyl-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-2-oxo-7-(phenylmethoxycarbonylamino)heptyl]benzoyl]amino]-6-oxoheptyl]carbamate
CID 123853664
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
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-[(3R)-3-amino-6-(diaminomethylideneamino)-2-oxohexyl]-N-[(3S)-6-(carbamoylamino)-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]-2-oxohexan-3-yl]-2-methoxybenzamide
CID 58359630
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
(3S)-1-(3-acetyl-4-methoxyphenyl)-3,7-diaminoheptan-2-one
CID 162056372
N-[(2S)-5-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-[[(2S)-2,5-diaminopentanoyl]amino]-2-methoxybenzamide
CID 134323178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])(CN)C([2H])([2H])C[C@H](N)C(=O)Cc1ccc(OC)c(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(OC)c(C(N)=O)c4)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is GCTYTSSUBZEJEW-GCCJWTNOSA-N. The full InChI is InChI=1S/C60H83N9O12/c1-78-53-21-17-37(29-41(53)57(66)74)34-50(71)46(14-6-10-26-62)67-59(76)43-31-39(19-23-55(43)80-3)36-52(73)48(16-8-12-28-64)69-60(77)44-32-40(20-24-56(44)81-4)35-51(72)47(15-7-11-27-63)68-58(75)42-30-38(18-22-54(42)79-2)33-49(70)45(65)13-5-9-25-61/h17-24,29-32,45-48H,5-16,25-28,33-36,61-65H2,1-4H3,(H2,66,74)(H,67,76)(H,68,75)(H,69,77)/t45-,46-,47-,48-/m0/s1/i5D2,9D2.
What are the key properties of 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?
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 has a molecular weight of 1126.40 g/mol, XLogP of 3.51, 39 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58359510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).