(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide

C37H60IN11O9S — CID 10724594

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide (PubChem CID 10724594) has the molecular formula C37H60IN11O9S and a molecular weight of 961.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide
• PubChem CID: 10724594
• Molecular Formula: C37H60IN11O9S
• Molecular Weight: 961.93 g/mol
• Exact Mass: 961.33
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide
• SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
• InChI: InChI=1S/C37H60IN11O9S/c1-19(2)15-27(30(39)52)48-36(58)29(18-50)49-32(54)21(4)44-34(56)26(12-14-59-6)46-31(53)20(3)43-33(55)25(11-8-13-42-37(40)41)47-35(57)28(45-22(5)51)17-23-9-7-10-24(38)16-23/h7,9-10,16,19-21,25-29,50H,8,11-15,17-18H2,1-6H3,(H2,39,52)(H,43,55)(H,44,56)(H,45,51)(H,46,53)(H,47,57)(H,48,58)(H,49,54)(H4,40,41,42)/t20-,21-,25-,26-,27-,28-,29-/m0/s1
• InChIKey: BAQRIZXZXIKAGX-DNYGYILZSA-N
• XLogP: -2.38
• TPSA: 331.42 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 26
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.93
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	11
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide (CID 10724594) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(I)c1)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide?

The InChIKey is BAQRIZXZXIKAGX-DNYGYILZSA-N. The full InChI is InChI=1S/C37H60IN11O9S/c1-19(2)15-27(30(39)52)48-36(58)29(18-50)49-32(54)21(4)44-34(56)26(12-14-59-6)46-31(53)20(3)43-33(55)25(11-8-13-42-37(40)41)47-35(57)28(45-22(5)51)17-23-9-7-10-24(38)16-23/h7,9-10,16,19-21,25-29,50H,8,11-15,17-18H2,1-6H3,(H2,39,52)(H,43,55)(H,44,56)(H,45,51)(H,46,53)(H,47,57)(H,48,58)(H,49,54)(H4,40,41,42)/t20-,21-,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide has a molecular weight of 961.93 g/mol, XLogP of -2.38, 26 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10724594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).