(2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide

C29H56N10O7 — CID 90488840

About (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide

(2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide (PubChem CID 90488840) has the molecular formula C29H56N10O7 and a molecular weight of 656.83 g/mol. Its IUPAC name is (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide.

Molecular Properties

• Compound Name: (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide
• PubChem CID: 90488840
• Molecular Formula: C29H56N10O7
• Molecular Weight: 656.83 g/mol
• Exact Mass: 656.43
• IUPAC Name: (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
• InChI: InChI=1S/C29H56N10O7/c1-7-17(6)23(28(46)37-20(12-16(4)5)27(45)38-21(14-40)24(31)42)39-22(41)13-35-26(44)19(9-8-10-34-29(32)33)36-25(43)18(30)11-15(2)3/h15-21,23,40H,7-14,30H2,1-6H3,(H2,31,42)(H,35,44)(H,36,43)(H,37,46)(H,38,45)(H,39,41)(H4,32,33,34)/t17-,18-,19-,20-,21-,23-/m0/s1
• InChIKey: HCUFWKYFOMBFPA-JYAZKYGWSA-N
• XLogP: -2.96
• TPSA: 299.24 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.83
LogP ≤ 5	-2.96
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide?

The IUPAC name of (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide (CID 90488840) is (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide.

What is the SMILES notation for (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide?

The canonical SMILES for (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O.

What is the InChIKey of (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide?

The InChIKey is HCUFWKYFOMBFPA-JYAZKYGWSA-N. The full InChI is InChI=1S/C29H56N10O7/c1-7-17(6)23(28(46)37-20(12-16(4)5)27(45)38-21(14-40)24(31)42)39-22(41)13-35-26(44)19(9-8-10-34-29(32)33)36-25(43)18(30)11-15(2)3/h15-21,23,40H,7-14,30H2,1-6H3,(H2,31,42)(H,35,44)(H,36,43)(H,37,46)(H,38,45)(H,39,41)(H4,32,33,34)/t17-,18-,19-,20-,21-,23-/m0/s1.

What are the key properties of (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide?

(2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide has a molecular weight of 656.83 g/mol, XLogP of -2.96, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-N-[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-methylpentanamide is sourced from PubChem (CID 90488840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).