(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

C43H72N12O10S3 — CID 11520906

About (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (PubChem CID 11520906) has the molecular formula C43H72N12O10S3 and a molecular weight of 1013.32 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• PubChem CID: 11520906
• Molecular Formula: C43H72N12O10S3
• Molecular Weight: 1013.32 g/mol
• Exact Mass: 1012.47
• IUPAC Name: (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C
• InChI: InChI=1S/C43H72N12O10S3/c1-7-24(6)34(55-39(61)29(19-66)51-35(57)26(44)14-11-15-47-43(45)46)41(63)52-30(20-67)38(60)54-33(23(4)5)40(62)50-27(16-22(2)3)36(58)48-18-32(56)49-28(17-25-12-9-8-10-13-25)37(59)53-31(21-68)42(64)65/h8-10,12-13,22-24,26-31,33-34,66-68H,7,11,14-21,44H2,1-6H3,(H,48,58)(H,49,56)(H,50,62)(H,51,57)(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,45,46,47)/t24-,26-,27-,28-,29-,30-,31-,33-,34-/m0/s1
• InChIKey: IDQGNEIEGJACIW-RPBUQUTISA-N
• XLogP: -2.26
• TPSA: 360.52 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1013.32
LogP ≤ 5	-2.26
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid (CID 11520906) is (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)O)C(C)C.

What is the InChIKey of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

The InChIKey is IDQGNEIEGJACIW-RPBUQUTISA-N. The full InChI is InChI=1S/C43H72N12O10S3/c1-7-24(6)34(55-39(61)29(19-66)51-35(57)26(44)14-11-15-47-43(45)46)41(63)52-30(20-67)38(60)54-33(23(4)5)40(62)50-27(16-22(2)3)36(58)48-18-32(56)49-28(17-25-12-9-8-10-13-25)37(59)53-31(21-68)42(64)65/h8-10,12-13,22-24,26-31,33-34,66-68H,7,11,14-21,44H2,1-6H3,(H,48,58)(H,49,56)(H,50,62)(H,51,57)(H,52,63)(H,53,59)(H,54,60)(H,55,61)(H,64,65)(H4,45,46,47)/t24-,26-,27-,28-,29-,30-,31-,33-,34-/m0/s1.

What are the key properties of (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid?

(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid has a molecular weight of 1013.32 g/mol, XLogP of -2.26, 31 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoic acid is sourced from PubChem (CID 11520906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).