(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide

C45H68N10O9S2 — CID 53316965

About (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide

(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide (PubChem CID 53316965) has the molecular formula C45H68N10O9S2 and a molecular weight of 957.23 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide
• PubChem CID: 53316965
• Molecular Formula: C45H68N10O9S2
• Molecular Weight: 957.23 g/mol
• Exact Mass: 956.46
• IUPAC Name: (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide
• SMILES: CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(N)=O
• InChI: InChI=1S/C45H68N10O9S2/c1-28(2)23-34(44(63)53-32(40(48)59)20-22-66-3)52-39(58)26-50-42(61)35(24-29-13-7-4-8-14-29)54-45(64)36(25-30-15-9-5-10-16-30)55-43(62)33(18-19-37(47)56)51-38(57)17-11-6-12-21-49-41(60)31(46)27-65/h4-5,7-10,13-16,28,31-36,65H,6,11-12,17-27,46H2,1-3H3,(H2,47,56)(H2,48,59)(H,49,60)(H,50,61)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H,55,62)/t31-,32-,33-,34-,35-,36-/m0/s1
• InChIKey: UDFGKUBXVHUXSE-NGTAMTFRSA-N
• XLogP: -0.50
• TPSA: 315.90 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 32
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.23
LogP ≤ 5	-0.50
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide?

The IUPAC name of (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide (CID 53316965) is (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide?

The canonical SMILES for (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide is CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)CCCCCNC(=O)[C@@H](N)CS)C(N)=O.

What is the InChIKey of (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide?

The InChIKey is UDFGKUBXVHUXSE-NGTAMTFRSA-N. The full InChI is InChI=1S/C45H68N10O9S2/c1-28(2)23-34(44(63)53-32(40(48)59)20-22-66-3)52-39(58)26-50-42(61)35(24-29-13-7-4-8-14-29)54-45(64)36(25-30-15-9-5-10-16-30)55-43(62)33(18-19-37(47)56)51-38(57)17-11-6-12-21-49-41(60)31(46)27-65/h4-5,7-10,13-16,28,31-36,65H,6,11-12,17-27,46H2,1-3H3,(H2,47,56)(H2,48,59)(H,49,60)(H,50,61)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H,55,62)/t31-,32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide?

(2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide has a molecular weight of 957.23 g/mol, XLogP of -0.50, 32 rotatable bonds, 11 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[6-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]hexanoylamino]pentanediamide is sourced from PubChem (CID 53316965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).