(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

C29H34N6O4S — CID 11882031

About (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide

(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (PubChem CID 11882031) has the molecular formula C29H34N6O4S and a molecular weight of 562.70 g/mol. Its IUPAC name is (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
• PubChem CID: 11882031
• Molecular Formula: C29H34N6O4S
• Molecular Weight: 562.70 g/mol
• Exact Mass: 562.24
• IUPAC Name: (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide
• SMILES: CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)N(C(=O)C=C(C)C)C2)c1
• InChI: InChI=1S/C29H34N6O4S/c1-17(2)11-26(36)35-16-20(33-29(39)32-19-7-6-8-21(13-19)40-3)14-25(35)28(38)34-24(27(30)37)12-18-15-31-23-10-5-4-9-22(18)23/h4-11,13,15,20,24-25,31H,12,14,16H2,1-3H3,(H2,30,37)(H,34,38)(H2,32,33,39)/t20-,24+,25-/m0/s1
• InChIKey: VWMXIQGHTIEPIT-AMDXRBSFSA-N
• XLogP: 3.16
• TPSA: 149.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.70
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide (CID 11882031) is (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is CSc1cccc(NC(=O)N[C@H]2C[C@@H](C(=O)N[C@H](Cc3c[nH]c4ccccc34)C(N)=O)N(C(=O)C=C(C)C)C2)c1.

What is the InChIKey of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

The InChIKey is VWMXIQGHTIEPIT-AMDXRBSFSA-N. The full InChI is InChI=1S/C29H34N6O4S/c1-17(2)11-26(36)35-16-20(33-29(39)32-19-7-6-8-21(13-19)40-3)14-25(35)28(38)34-24(27(30)37)12-18-15-31-23-10-5-4-9-22(18)23/h4-11,13,15,20,24-25,31H,12,14,16H2,1-3H3,(H2,30,37)(H,34,38)(H2,32,33,39)/t20-,24+,25-/m0/s1.

What are the key properties of (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide?

(2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide has a molecular weight of 562.70 g/mol, XLogP of 3.16, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-(3-methylbut-2-enoyl)-4-[(3-methylsulfanylphenyl)carbamoylamino]pyrrolidine-2-carboxamide is sourced from PubChem (CID 11882031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).