(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

C41H65N13O12S — CID 175913400

About (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (PubChem CID 175913400) has the molecular formula C41H65N13O12S and a molecular weight of 964.12 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• PubChem CID: 175913400
• Molecular Formula: C41H65N13O12S
• Molecular Weight: 964.12 g/mol
• Exact Mass: 963.46
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C41H65N13O12S/c1-22(2)34(38(63)52-26(13-15-67-3)36(61)48-19-32(58)51-28(40(65)66)16-23-8-5-4-6-9-23)53-33(59)20-49-37(62)29-17-24(55)21-54(29)39(64)27(11-12-30(43)56)50-31(57)18-47-35(60)25(42)10-7-14-46-41(44)45/h4-6,8-9,22,24-29,34,55H,7,10-21,42H2,1-3H3,(H2,43,56)(H,47,60)(H,48,61)(H,49,62)(H,50,57)(H,51,58)(H,52,63)(H,53,59)(H,65,66)(H4,44,45,46)/t24-,25+,26+,27+,28+,29+,34+/m1/s1
• InChIKey: XBSOYUOFVNADGE-IVWSALCCSA-N
• XLogP: -5.38
• TPSA: 415.05 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.12
LogP ≤ 5	-5.38
H-Bond Donors ≤ 5	13
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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid (CID 175913400) is (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is CSCC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](N)CCCN=C(N)N)C(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

The InChIKey is XBSOYUOFVNADGE-IVWSALCCSA-N. The full InChI is InChI=1S/C41H65N13O12S/c1-22(2)34(38(63)52-26(13-15-67-3)36(61)48-19-32(58)51-28(40(65)66)16-23-8-5-4-6-9-23)53-33(59)20-49-37(62)29-17-24(55)21-54(29)39(64)27(11-12-30(43)56)50-31(57)18-47-35(60)25(42)10-7-14-46-41(44)45/h4-6,8-9,22,24-29,34,55H,7,10-21,42H2,1-3H3,(H2,43,56)(H,47,60)(H,48,61)(H,49,62)(H,50,57)(H,51,58)(H,52,63)(H,53,59)(H,65,66)(H4,44,45,46)/t24-,25+,26+,27+,28+,29+,34+/m1/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid has a molecular weight of 964.12 g/mol, XLogP of -5.38, 29 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,4R)-1-[(2S)-5-amino-2-[[2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-5-oxopentanoyl]-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 175913400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).