(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C31H57N13O9 — CID 10417634

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 10417634) has the molecular formula C31H57N13O9 and a molecular weight of 755.88 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 10417634
• Molecular Formula: C31H57N13O9
• Molecular Weight: 755.88 g/mol
• Exact Mass: 755.44
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C31H57N13O9/c1-15(2)22(33)27(50)43-23(16(3)45)28(51)44-14-6-9-20(44)26(49)41-17(7-4-12-38-30(34)35)24(47)40-18(10-11-21(32)46)25(48)42-19(29(52)53)8-5-13-39-31(36)37/h15-20,22-23,45H,4-14,33H2,1-3H3,(H2,32,46)(H,40,47)(H,41,49)(H,42,48)(H,43,50)(H,52,53)(H4,34,35,38)(H4,36,37,39)/t16-,17+,18+,19+,20+,22+,23+/m1/s1
• InChIKey: NKJABXONQCJKFW-WHCNIEAUSA-N
• XLogP: -5.26
• TPSA: 392.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.88
LogP ≤ 5	-5.26
H-Bond Donors ≤ 5	12
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)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 10417634) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)[C@H](N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is NKJABXONQCJKFW-WHCNIEAUSA-N. The full InChI is InChI=1S/C31H57N13O9/c1-15(2)22(33)27(50)43-23(16(3)45)28(51)44-14-6-9-20(44)26(49)41-17(7-4-12-38-30(34)35)24(47)40-18(10-11-21(32)46)25(48)42-19(29(52)53)8-5-13-39-31(36)37/h15-20,22-23,45H,4-14,33H2,1-3H3,(H2,32,46)(H,40,47)(H,41,49)(H,42,48)(H,43,50)(H,52,53)(H4,34,35,38)(H4,36,37,39)/t16-,17+,18+,19+,20+,22+,23+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 755.88 g/mol, XLogP of -5.26, 23 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 10417634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).