N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide

C30H41N7O8 — CID 131994598

IUPACN-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)c2cc(NC(=O)[C@H](C)CCCNC(N)=O)ccc2OC)cc1C(C)=O
InChIInChI=1S/C30H41N7O8/c1-17(7-5-13-33-29(31)42)26(39)35-20-10-12-25(45-4)22(16-20)27(40)37-23(8-6-14-34-30(32)43)28(41)36-19-9-11-24(44-3)21(15-19)18(2)38/h9-12,15-17,23H,5-8,13-14H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)(H3,31,33,42)(H3,32,34,43)/t17-,23-/m1/s1
InChIKeyHDXIUSIUYVPNMI-UZUQRXQVSA-N
MW627.70 g/mol
LogP2.12
Rot. Bonds17

About N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide

N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide (PubChem CID 131994598) has the molecular formula C30H41N7O8 and a molecular weight of 627.70 g/mol. Its IUPAC name is N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide
PubChem CID131994598
Molecular FormulaC30H41N7O8
Molecular Weight627.70 g/mol
Exact Mass627.30
IUPAC NameN-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide
SMILESCOc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)c2cc(NC(=O)[C@H](C)CCCNC(N)=O)ccc2OC)cc1C(C)=O
InChIInChI=1S/C30H41N7O8/c1-17(7-5-13-33-29(31)42)26(39)35-20-10-12-25(45-4)22(16-20)27(40)37-23(8-6-14-34-30(32)43)28(41)36-19-9-11-24(44-3)21(15-19)18(2)38/h9-12,15-17,23H,5-8,13-14H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)(H3,31,33,42)(H3,32,34,43)/t17-,23-/m1/s1
InChIKeyHDXIUSIUYVPNMI-UZUQRXQVSA-N
XLogP2.12
TPSA233.07 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 52.12
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
CID 58359574
5-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-N-[6-(carbamoylamino)-1-[3-[[1-[3-[[1-(3-carbamoyl-4-methoxyanilino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
CID 123291343
N-[(2R)-1-[3-[[(2R)-1-[3-[[(2R)-5-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-4-methoxyanilino]-5-(carbamoylamino)-1-oxopentan-2-yl]-5-(5-aminopentanoylamino)-2-methoxybenzamide
CID 53339927
N-[(2S)-5-(diaminomethylideneamino)-1-[3-[[(2R)-5-(diaminomethylideneamino)pentan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
CID 131994770
N-[5-(diaminomethylideneamino)-1-[3-[5-(diaminomethylideneamino)pentan-2-ylcarbamoyl]-4-methoxyanilino]-1-oxopentan-2-yl]-5-formamido-2-methoxybenzamide
CID 131994775
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
5-[(2-aminoacetyl)amino]-N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxopropan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-2-methoxybenzamide
CID 131994749
5-[[2-[[5-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-2-methoxybenzoic acid
CID 88957246
benzyl N-[(5S)-5-amino-6-[3-[[(2S)-1-[3-[[(2S)-1-[3-[[(2S)-1-(3-carbamoyl-4-methoxyanilino)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]-4-methoxyanilino]-6-oxohexyl]carbamate
CID 52912181
5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoic acid
CID 88581863
(2S)-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-6-amino-2-[[5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]hexanoyl]amino]-2-methoxybenzoyl]amino]propanoic acid
CID 88581810
4-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-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]amino]-4-oxobutanoic acid
CID 88928924

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide?
The IUPAC name of N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide (CID 131994598) is N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide.
What is the SMILES notation for N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide?
The canonical SMILES for N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide is COc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)c2cc(NC(=O)[C@H](C)CCCNC(N)=O)ccc2OC)cc1C(C)=O.
What is the InChIKey of N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide?
The InChIKey is HDXIUSIUYVPNMI-UZUQRXQVSA-N. The full InChI is InChI=1S/C30H41N7O8/c1-17(7-5-13-33-29(31)42)26(39)35-20-10-12-25(45-4)22(16-20)27(40)37-23(8-6-14-34-30(32)43)28(41)36-19-9-11-24(44-3)21(15-19)18(2)38/h9-12,15-17,23H,5-8,13-14H2,1-4H3,(H,35,39)(H,36,41)(H,37,40)(H3,31,33,42)(H3,32,34,43)/t17-,23-/m1/s1.
What are the key properties of N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide?
N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide has a molecular weight of 627.70 g/mol, XLogP of 2.12, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3-acetyl-4-methoxyanilino)-5-(carbamoylamino)-1-oxopentan-2-yl]-5-[[(2R)-5-(carbamoylamino)-2-methylpentanoyl]amino]-2-methoxybenzamide is sourced from PubChem (CID 131994598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).