(2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

C30H57N13O7 — CID 161242143

About (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide

(2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (PubChem CID 161242143) has the molecular formula C30H57N13O7 and a molecular weight of 711.87 g/mol. Its IUPAC name is (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
• PubChem CID: 161242143
• Molecular Formula: C30H57N13O7
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.45
• IUPAC Name: (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide
• SMILES: CC(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C
• InChI: InChI=1S/C30H57N13O7/c1-16(2)24(41-17(3)45)23(47)14-19(15-44)27(50)42-20(8-5-11-39-29(34)35)22(46)13-18(7-4-10-38-28(32)33)26(49)43-21(25(31)48)9-6-12-40-30(36)37/h16,18-21,24,44H,4-15H2,1-3H3,(H2,31,48)(H,41,45)(H,42,50)(H,43,49)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t18-,19+,20+,21+,24+/m1/s1
• InChIKey: VADPJFCPMPQINJ-AJLGQFKYSA-N
• XLogP: -4.09
• TPSA: 377.96 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	-4.09
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	10

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 (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The IUPAC name of (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide (CID 161242143) is (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide.

What is the SMILES notation for (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The canonical SMILES for (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is CC(=O)N[C@H](C(=O)C[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)C(C)C.

What is the InChIKey of (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

The InChIKey is VADPJFCPMPQINJ-AJLGQFKYSA-N. The full InChI is InChI=1S/C30H57N13O7/c1-16(2)24(41-17(3)45)23(47)14-19(15-44)27(50)42-20(8-5-11-39-29(34)35)22(46)13-18(7-4-10-38-28(32)33)26(49)43-21(25(31)48)9-6-12-40-30(36)37/h16,18-21,24,44H,4-15H2,1-3H3,(H2,31,48)(H,41,45)(H,42,50)(H,43,49)(H4,32,33,38)(H4,34,35,39)(H4,36,37,40)/t18-,19+,20+,21+,24+/m1/s1.

What are the key properties of (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide?

(2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide has a molecular weight of 711.87 g/mol, XLogP of -4.09, 26 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2S,5S)-5-acetamido-2-(hydroxymethyl)-6-methyl-4-oxoheptanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-8-(diaminomethylideneamino)-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanamide is sourced from PubChem (CID 161242143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).