(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide

C30H50ClN9O5 — CID 10032227

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H50ClN9O5/c1-16(2)13-22(27(43)37-21(25(33)41)7-6-12-36-30(34)35)39-28(44)23(14-17(3)4)40-29(45)24(38-26(42)18(5)32)15-19-8-10-20(31)11-9-19/h8-11,16-18,21-24H,6-7,12-15,32H2,1-5H3,(H2,33,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,34,35,36)/t18-,21-,22-,23-,24-/m0/s1
InChIKeyRDZNXWKPFIJVFO-NHKCCNDQSA-N
MW652.24 g/mol
LogP-0.20
Rot. Bonds19

About (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide

(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide (PubChem CID 10032227) has the molecular formula C30H50ClN9O5 and a molecular weight of 652.24 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide
PubChem CID10032227
Molecular FormulaC30H50ClN9O5
Molecular Weight652.24 g/mol
Exact Mass651.36
IUPAC Name(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H50ClN9O5/c1-16(2)13-22(27(43)37-21(25(33)41)7-6-12-36-30(34)35)39-28(44)23(14-17(3)4)40-29(45)24(38-26(42)18(5)32)15-19-8-10-20(31)11-9-19/h8-11,16-18,21-24H,6-7,12-15,32H2,1-5H3,(H2,33,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,34,35,36)/t18-,21-,22-,23-,24-/m0/s1
InChIKeyRDZNXWKPFIJVFO-NHKCCNDQSA-N
XLogP-0.20
TPSA249.91 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.24
LogP ≤ 5-0.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

N-[(3R,6S,9S,12R)-9-[3-(diaminomethylideneamino)propyl]-6-ethyl-12-methyl-2,5,8,11-tetraoxo-3-phenyl-1,4,7,10-tetrazacyclohexadec-12-yl]-2-methylpropanamide
CID 71586081
(S)-6-Amino-N-((S)-6-Amino-1-(((1r,4s)-4-Guanidinocyclohexyl)methylamino)-1-Oxohexan-2-Yl)-2-(2-(3,4-Dichlorophenyl)acetamido)hexanamide
CID 71296029
N-[bis(4-chlorophenyl)methyl]-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 54766612
deamino-Cys(1)-Phe(4-Cl)-Phe-Val-Asn-Cys(1)-Pro-D-Arg-NHEt
CID 118476339
isobutyryl-D-Lys(1)-Arg-Abu-D-Phg-(1)
CID 137630583
N~1~-[2-(4-chlorophenyl)ethyl]-N~2~-isopropylethanediamide
CID 2290457
H-Arg-Arg-Leu-Ile-Phe-NH(2)
CID 447671
Capped tripeptide aldehyde inhibitor, 3
CID 24971347
(2S)-6-amino-N-[(1S)-5-amino-1-{[(2S)-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl}pentyl]-2-(3-phenylpropanamido)hexanamide
CID 24971354
Capped tripeptide aldehyde inhibitor, 29
CID 24971357
Capped tripeptide aldehyde inhibitor, 30
CID 24971358
Capped tripeptide aldehyde inhibitor, 32
CID 24971360

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide (CID 10032227) is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](C)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O.
What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
The InChIKey is RDZNXWKPFIJVFO-NHKCCNDQSA-N. The full InChI is InChI=1S/C30H50ClN9O5/c1-16(2)13-22(27(43)37-21(25(33)41)7-6-12-36-30(34)35)39-28(44)23(14-17(3)4)40-29(45)24(38-26(42)18(5)32)15-19-8-10-20(31)11-9-19/h8-11,16-18,21-24H,6-7,12-15,32H2,1-5H3,(H2,33,41)(H,37,43)(H,38,42)(H,39,44)(H,40,45)(H4,34,35,36)/t18-,21-,22-,23-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide?
(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide has a molecular weight of 652.24 g/mol, XLogP of -0.20, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10032227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).