(4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid

C29H47N11O7 — CID 25031562

About (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid (PubChem CID 25031562) has the molecular formula C29H47N11O7 and a molecular weight of 661.77 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid
• PubChem CID: 25031562
• Molecular Formula: C29H47N11O7
• Molecular Weight: 661.77 g/mol
• Exact Mass: 661.37
• IUPAC Name: (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C29H47N11O7/c1-17(41)37-19(10-6-14-35-28(31)32)25(45)38-20(12-13-23(42)43)27(47)40(2)22(11-7-15-36-29(33)34)26(46)39-21(24(30)44)16-18-8-4-3-5-9-18/h3-5,8-9,19-22H,6-7,10-16H2,1-2H3,(H2,30,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)(H4,31,32,35)(H4,33,34,36)/t19-,20-,21-,22-/m0/s1
• InChIKey: NBNBSKOWVQBYOQ-CMOCDZPBSA-N
• XLogP: -3.01
• TPSA: 316.80 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.77
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

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 (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid (CID 25031562) is (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N(C)[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid?

The InChIKey is NBNBSKOWVQBYOQ-CMOCDZPBSA-N. The full InChI is InChI=1S/C29H47N11O7/c1-17(41)37-19(10-6-14-35-28(31)32)25(45)38-20(12-13-23(42)43)27(47)40(2)22(11-7-15-36-29(33)34)26(46)39-21(24(30)44)16-18-8-4-3-5-9-18/h3-5,8-9,19-22H,6-7,10-16H2,1-2H3,(H2,30,44)(H,37,41)(H,38,45)(H,39,46)(H,42,43)(H4,31,32,35)(H4,33,34,36)/t19-,20-,21-,22-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid has a molecular weight of 661.77 g/mol, XLogP of -3.01, 21 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-methylamino]-5-oxopentanoic acid is sourced from PubChem (CID 25031562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).