2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid

C36H58N6O7S2 — CID 143315280

About 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid

2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid (PubChem CID 143315280) has the molecular formula C36H58N6O7S2 and a molecular weight of 751.03 g/mol. Its IUPAC name is 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid.

Molecular Properties

• Compound Name: 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid
• PubChem CID: 143315280
• Molecular Formula: C36H58N6O7S2
• Molecular Weight: 751.03 g/mol
• Exact Mass: 750.38
• IUPAC Name: 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid
• SMILES: C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CNCc1sccc1S(=O)O)C(C)(C)C)C1(C)CCCCC1
• InChI: InChI=1S/C36H58N6O7S2/c1-7-9-14-24(29(43)32(45)38-19-8-2)39-31(44)25-15-13-20-42(25)33(46)30(36(6)17-11-10-12-18-36)41-34(47)40-28(35(3,4)5)23-37-22-26-27(51(48)49)16-21-50-26/h8,16,21,24-25,28,30,37H,2,7,9-15,17-20,22-23H2,1,3-6H3,(H,38,45)(H,39,44)(H,48,49)(H2,40,41,47)/t24?,25-,28+,30+/m0/s1
• InChIKey: GRHUTTWLXKPTLV-AVRRPWMBSA-N
• XLogP: 4.01
• TPSA: 186.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.03
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

The IUPAC name of 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid (CID 143315280) is 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid.

What is the SMILES notation for 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

The canonical SMILES for 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid is C=CCNC(=O)C(=O)C(CCCC)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)N[C@H](CNCc1sccc1S(=O)O)C(C)(C)C)C1(C)CCCCC1.

What is the InChIKey of 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

The InChIKey is GRHUTTWLXKPTLV-AVRRPWMBSA-N. The full InChI is InChI=1S/C36H58N6O7S2/c1-7-9-14-24(29(43)32(45)38-19-8-2)39-31(44)25-15-13-20-42(25)33(46)30(36(6)17-11-10-12-18-36)41-34(47)40-28(35(3,4)5)23-37-22-26-27(51(48)49)16-21-50-26/h8,16,21,24-25,28,30,37H,2,7,9-15,17-20,22-23H2,1,3-6H3,(H,38,45)(H,39,44)(H,48,49)(H2,40,41,47)/t24?,25-,28+,30+/m0/s1.

What are the key properties of 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid?

2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid has a molecular weight of 751.03 g/mol, XLogP of 4.01, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(2S)-2-[[(1S)-2-[(2S)-2-[[1,2-dioxo-1-(prop-2-enylamino)heptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-(1-methylcyclohexyl)-2-oxoethyl]carbamoylamino]-3,3-dimethylbutyl]amino]methyl]thiophene-3-sulfinic acid is sourced from PubChem (CID 143315280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).