(2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide

C38H66N6O6S — CID 143352006

About (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide

(2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide (PubChem CID 143352006) has the molecular formula C38H66N6O6S and a molecular weight of 735.05 g/mol. Its IUPAC name is (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 143352006
• Molecular Formula: C38H66N6O6S
• Molecular Weight: 735.05 g/mol
• Exact Mass: 734.48
• IUPAC Name: (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)(C)C)CCN1C(=O)[C@@H](NC(O)N[C@H](CN1CCCS1=O)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C38H66N6O6S/c1-8-19-39-34(47)32(45)28(23-25-14-12-15-25)40-33(46)31-27(37(2,3)4)18-21-44(31)35(48)30(26-16-10-9-11-17-26)42-36(49)41-29(38(5,6)7)24-43-20-13-22-51(43)50/h8,25-31,36,41-42,49H,1,9-24H2,2-7H3,(H,39,47)(H,40,46)/t27-,28?,29+,30-,31-,36?,51?/m0/s1
• InChIKey: WJJSSFTXLFTYCK-LOKFSDMUSA-N
• XLogP: 2.98
• TPSA: 160.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	735.05
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide (CID 143352006) is (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H](C(C)(C)C)CCN1C(=O)[C@@H](NC(O)N[C@H](CN1CCCS1=O)C(C)(C)C)C1CCCCC1.

What is the InChIKey of (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide?

The InChIKey is WJJSSFTXLFTYCK-LOKFSDMUSA-N. The full InChI is InChI=1S/C38H66N6O6S/c1-8-19-39-34(47)32(45)28(23-25-14-12-15-25)40-33(46)31-27(37(2,3)4)18-21-44(31)35(48)30(26-16-10-9-11-17-26)42-36(49)41-29(38(5,6)7)24-43-20-13-22-51(43)50/h8,25-31,36,41-42,49H,1,9-24H2,2-7H3,(H,39,47)(H,40,46)/t27-,28?,29+,30-,31-,36?,51?/m0/s1.

What are the key properties of (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide?

(2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 735.05 g/mol, XLogP of 2.98, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-tert-butyl-N-[1-cyclobutyl-3,4-dioxo-4-(prop-2-enylamino)butan-2-yl]-1-[(2S)-2-cyclohexyl-2-[[[[(2S)-3,3-dimethyl-1-(1-oxo-1,2-thiazolidin-2-yl)butan-2-yl]amino]-hydroxymethyl]amino]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143352006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).