(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide

C32H55N5O6S — CID 143102501

About (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143102501) has the molecular formula C32H55N5O6S and a molecular weight of 637.89 g/mol. Its IUPAC name is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143102501
• Molecular Formula: C32H55N5O6S
• Molecular Weight: 637.89 g/mol
• Exact Mass: 637.39
• IUPAC Name: (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)(C)C)C(C)C)C(C)(C)C)SCC
• InChI: InChI=1S/C32H55N5O6S/c1-13-15-33-27(41)23(38)28(44-14-2)36-26(40)21-16-20(18(3)4)17-37(21)29(42)24(31(7,8)9)35-30(43)34-22(19(5)6)25(39)32(10,11)12/h13,18-22,24,28H,1,14-17H2,2-12H3,(H,33,41)(H,36,40)(H2,34,35,43)/t20-,21+,22+,24-,28?/m1/s1
• InChIKey: FLYCYDNLVYDCHN-GGNDBSKBSA-N
• XLogP: 3.28
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.89
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide (CID 143102501) is (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(NC(=O)[C@@H]1C[C@@H](C(C)C)CN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C(C)(C)C)C(C)C)C(C)(C)C)SCC.

What is the InChIKey of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is FLYCYDNLVYDCHN-GGNDBSKBSA-N. The full InChI is InChI=1S/C32H55N5O6S/c1-13-15-33-27(41)23(38)28(44-14-2)36-26(40)21-16-20(18(3)4)17-37(21)29(42)24(31(7,8)9)35-30(43)34-22(19(5)6)25(39)32(10,11)12/h13,18-22,24,28H,1,14-17H2,2-12H3,(H,33,41)(H,36,40)(H2,34,35,43)/t20-,21+,22+,24-,28?/m1/s1.

What are the key properties of (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide?

(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 637.89 g/mol, XLogP of 3.28, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(3S)-2,5,5-trimethyl-4-oxohexan-3-yl]carbamoylamino]butanoyl]-N-[1-ethylsulfanyl-2,3-dioxo-3-(prop-2-enylamino)propyl]-4-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143102501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).