(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C38H72N14O9 — CID 25157356

About (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 25157356) has the molecular formula C38H72N14O9 and a molecular weight of 869.08 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 25157356
• Molecular Formula: C38H72N14O9
• Molecular Weight: 869.08 g/mol
• Exact Mass: 868.56
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C38H72N14O9/c1-18(2)15-24(33(57)52-29(21(7)8)35(59)49-25(17-27(40)53)32(56)50-26(36(60)61)16-19(3)4)48-31(55)23(12-10-14-46-38(43)44)47-34(58)28(20(5)6)51-30(54)22(39)11-9-13-45-37(41)42/h18-26,28-29H,9-17,39H2,1-8H3,(H2,40,53)(H,47,58)(H,48,55)(H,49,59)(H,50,56)(H,51,54)(H,52,57)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t22-,23-,24-,25-,26-,28-,29-/m0/s1
• InChIKey: PWSQANMSZSCHGV-LEGGPIDXSA-N
• XLogP: -3.31
• TPSA: 409.81 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.08
LogP ≤ 5	-3.31
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	11

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)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 25157356) is (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is PWSQANMSZSCHGV-LEGGPIDXSA-N. The full InChI is InChI=1S/C38H72N14O9/c1-18(2)15-24(33(57)52-29(21(7)8)35(59)49-25(17-27(40)53)32(56)50-26(36(60)61)16-19(3)4)48-31(55)23(12-10-14-46-38(43)44)47-34(58)28(20(5)6)51-30(54)22(39)11-9-13-45-37(41)42/h18-26,28-29H,9-17,39H2,1-8H3,(H2,40,53)(H,47,58)(H,48,55)(H,49,59)(H,50,56)(H,51,54)(H,52,57)(H,60,61)(H4,41,42,45)(H4,43,44,46)/t22-,23-,24-,25-,26-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 869.08 g/mol, XLogP of -3.31, 29 rotatable bonds, 13 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 25157356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).