(2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

C21H38N6O5 — CID 10095492

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O
InChIInChI=1S/C21H38N6O5/c1-12(2)9-16(25-14(5)29)19(31)27-17(10-13(3)4)20(32)26-15(18(30)11-28)7-6-8-24-21(22)23/h11-13,15-17H,6-10H2,1-5H3,(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24)/t15-,16-,17-/m0/s1
InChIKeySDHUBIMNNXCDCV-ULQDDVLXSA-N
MW454.57 g/mol
LogP-0.63
Rot. Bonds15

About (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide

(2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (PubChem CID 10095492) has the molecular formula C21H38N6O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
PubChem CID10095492
Molecular FormulaC21H38N6O5
Molecular Weight454.57 g/mol
Exact Mass454.29
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O
InChIInChI=1S/C21H38N6O5/c1-12(2)9-16(25-14(5)29)19(31)27-17(10-13(3)4)20(32)26-15(18(30)11-28)7-6-8-24-21(22)23/h11-13,15-17H,6-10H2,1-5H3,(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24)/t15-,16-,17-/m0/s1
InChIKeySDHUBIMNNXCDCV-ULQDDVLXSA-N
XLogP-0.63
TPSA185.84 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 5-0.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide (CID 10095492) is (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
The InChIKey is SDHUBIMNNXCDCV-ULQDDVLXSA-N. The full InChI is InChI=1S/C21H38N6O5/c1-12(2)9-16(25-14(5)29)19(31)27-17(10-13(3)4)20(32)26-15(18(30)11-28)7-6-8-24-21(22)23/h11-13,15-17H,6-10H2,1-5H3,(H,25,29)(H,26,32)(H,27,31)(H4,22,23,24)/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide?
(2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide has a molecular weight of 454.57 g/mol, XLogP of -0.63, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 10095492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).