(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

C39H68N12O11 — CID 11672388

About (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (PubChem CID 11672388) has the molecular formula C39H68N12O11 and a molecular weight of 881.05 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• PubChem CID: 11672388
• Molecular Formula: C39H68N12O11
• Molecular Weight: 881.05 g/mol
• Exact Mass: 880.51
• IUPAC Name: (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C39H68N12O11/c1-20(2)17-26(48-33(56)24(12-13-30(41)53)46-32(55)23(40)19-52)34(57)45-22(5)31(54)47-25(9-6-14-44-39(42)43)36(59)51-16-8-11-29(51)37(60)50-15-7-10-28(50)35(58)49-27(38(61)62)18-21(3)4/h20-29,52H,6-19,40H2,1-5H3,(H2,41,53)(H,45,57)(H,46,55)(H,47,54)(H,48,56)(H,49,58)(H,61,62)(H4,42,43,44)/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: RRPKUZLPMQDYKV-PJYAFMLMSA-N
• XLogP: -3.77
• TPSA: 377.16 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.05
LogP ≤ 5	-3.77
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid (CID 11672388) is (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

The InChIKey is RRPKUZLPMQDYKV-PJYAFMLMSA-N. The full InChI is InChI=1S/C39H68N12O11/c1-20(2)17-26(48-33(56)24(12-13-30(41)53)46-32(55)23(40)19-52)34(57)45-22(5)31(54)47-25(9-6-14-44-39(42)43)36(59)51-16-8-11-29(51)37(60)50-15-7-10-28(50)35(58)49-27(38(61)62)18-21(3)4/h20-29,52H,6-19,40H2,1-5H3,(H2,41,53)(H,45,57)(H,46,55)(H,47,54)(H,48,56)(H,49,58)(H,61,62)(H4,42,43,44)/t22-,23-,24-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid has a molecular weight of 881.05 g/mol, XLogP of -3.77, 25 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11672388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).