(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C31H60N12O8 — CID 11491067

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 11491067) has the molecular formula C31H60N12O8 and a molecular weight of 728.90 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 11491067
• Molecular Formula: C31H60N12O8
• Molecular Weight: 728.90 g/mol
• Exact Mass: 728.47
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
• InChI: InChI=1S/C31H60N12O8/c1-17(2)24(43-27(47)20(34)10-5-7-13-32)29(49)38-16-23(44)39-18(3)25(45)40-19(4)26(46)41-21(11-6-8-14-33)28(48)42-22(30(50)51)12-9-15-37-31(35)36/h17-22,24H,5-16,32-34H2,1-4H3,(H,38,49)(H,39,44)(H,40,45)(H,41,46)(H,42,48)(H,43,47)(H,50,51)(H4,35,36,37)/t18-,19-,20-,21-,22-,24-/m0/s1
• InChIKey: IQGNWOMWKBRPPV-KESUXUJOSA-N
• XLogP: -4.05
• TPSA: 354.36 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	728.90
LogP ≤ 5	-4.05
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)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 11491067) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is CC(C)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is IQGNWOMWKBRPPV-KESUXUJOSA-N. The full InChI is InChI=1S/C31H60N12O8/c1-17(2)24(43-27(47)20(34)10-5-7-13-32)29(49)38-16-23(44)39-18(3)25(45)40-19(4)26(46)41-21(11-6-8-14-33)28(48)42-22(30(50)51)12-9-15-37-31(35)36/h17-22,24H,5-16,32-34H2,1-4H3,(H,38,49)(H,39,44)(H,40,45)(H,41,46)(H,42,48)(H,43,47)(H,50,51)(H4,35,36,37)/t18-,19-,20-,21-,22-,24-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 728.90 g/mol, XLogP of -4.05, 26 rotatable bonds, 12 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]propanoyl]amino]propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 11491067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).