(2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

C35H45ClN6O6S — CID 11600127

About (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide

(2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (PubChem CID 11600127) has the molecular formula C35H45ClN6O6S and a molecular weight of 713.30 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
• PubChem CID: 11600127
• Molecular Formula: C35H45ClN6O6S
• Molecular Weight: 713.30 g/mol
• Exact Mass: 712.28
• IUPAC Name: (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
• SMILES: COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)C(=O)CCl)c(C)c1C
• InChI: InChI=1S/C35H45ClN6O6S/c1-22-18-31(48-4)23(2)24(3)32(22)49(46,47)42-35(38)39-17-11-16-28(30(43)21-36)40-34(45)29(20-26-14-9-6-10-15-26)41-33(44)27(37)19-25-12-7-5-8-13-25/h5-10,12-15,18,27-29H,11,16-17,19-21,37H2,1-4H3,(H,40,45)(H,41,44)(H3,38,39,42)/t27-,28-,29-/m0/s1
• InChIKey: SCQGCFPNGRDSCM-AWCRTANDSA-N
• XLogP: 2.58
• TPSA: 195.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.30
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide (CID 11600127) is (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is COc1cc(C)c(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)Cc2ccccc2)C(=O)CCl)c(C)c1C.

What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

The InChIKey is SCQGCFPNGRDSCM-AWCRTANDSA-N. The full InChI is InChI=1S/C35H45ClN6O6S/c1-22-18-31(48-4)23(2)24(3)32(22)49(46,47)42-35(38)39-17-11-16-28(30(43)21-36)40-34(45)29(20-26-14-9-6-10-15-26)41-33(44)27(37)19-25-12-7-5-8-13-25/h5-10,12-15,18,27-29H,11,16-17,19-21,37H2,1-4H3,(H,40,45)(H,41,44)(H3,38,39,42)/t27-,28-,29-/m0/s1.

What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide?

(2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide has a molecular weight of 713.30 g/mol, XLogP of 2.58, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N-[(2S)-1-[[(3S)-6-[[amino-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]methylidene]amino]-1-chloro-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 11600127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).