(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide

C30H51N9O5 — CID 10461499

IUPAC(2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H51N9O5/c1-18(2)15-22(27(42)37-21(26(32)41)11-8-14-35-30(33)34)38-28(43)23(16-19(3)4)39-29(44)24(36-25(40)12-13-31)17-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-24H,8,11-17,31H2,1-4H3,(H2,32,41)(H,36,40)(H,37,42)(H,38,43)(H,39,44)(H4,33,34,35)/t21-,22-,23-,24-/m0/s1
InChIKeyGZQYSJMGAGACBO-ZJZGAYNASA-N
MW617.80 g/mol
LogP-0.85
Rot. Bonds20

About (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide (PubChem CID 10461499) has the molecular formula C30H51N9O5 and a molecular weight of 617.80 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-(3-aminopropanoylamino)-3-phenylpropanoyl]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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide
PubChem CID10461499
Molecular FormulaC30H51N9O5
Molecular Weight617.80 g/mol
Exact Mass617.40
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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIInChI=1S/C30H51N9O5/c1-18(2)15-22(27(42)37-21(26(32)41)11-8-14-35-30(33)34)38-28(43)23(16-19(3)4)39-29(44)24(36-25(40)12-13-31)17-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-24H,8,11-17,31H2,1-4H3,(H2,32,41)(H,36,40)(H,37,42)(H,38,43)(H,39,44)(H4,33,34,35)/t21-,22-,23-,24-/m0/s1
InChIKeyGZQYSJMGAGACBO-ZJZGAYNASA-N
XLogP-0.85
TPSA249.91 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.80
LogP ≤ 5-0.85
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'}

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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-(3-aminopropanoylamino)-3-phenylpropanoyl]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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide (CID 10461499) is (2S)-N-[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[(2S)-2-(3-aminopropanoylamino)-3-phenylpropanoyl]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-(3-aminopropanoylamino)-3-phenylpropanoyl]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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN)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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide?
The InChIKey is GZQYSJMGAGACBO-ZJZGAYNASA-N. The full InChI is InChI=1S/C30H51N9O5/c1-18(2)15-22(27(42)37-21(26(32)41)11-8-14-35-30(33)34)38-28(43)23(16-19(3)4)39-29(44)24(36-25(40)12-13-31)17-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-24H,8,11-17,31H2,1-4H3,(H2,32,41)(H,36,40)(H,37,42)(H,38,43)(H,39,44)(H4,33,34,35)/t21-,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-(3-aminopropanoylamino)-3-phenylpropanoyl]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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide has a molecular weight of 617.80 g/mol, XLogP of -0.85, 20 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-(3-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10461499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).