(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

C40H67N5O6 — CID 143101676

About (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide

(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 143101676) has the molecular formula C40H67N5O6 and a molecular weight of 714.00 g/mol. Its IUPAC name is (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• PubChem CID: 143101676
• Molecular Formula: C40H67N5O6
• Molecular Weight: 714.00 g/mol
• Exact Mass: 713.51
• IUPAC Name: (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide
• SMILES: C=CCNC(=O)C(=O)C(CCCCCCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C
• InChI: InChI=1S/C40H67N5O6/c1-8-10-11-12-13-17-20-30(34(47)37(49)41-24-9-2)42-36(48)32-29(26(3)4)23-25-45(32)38(50)35(40(5,6)7)44-39(51)43-31(33(46)28-21-22-28)27-18-15-14-16-19-27/h9,26-32,35H,2,8,10-25H2,1,3-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t29-,30?,31+,32+,35-/m1/s1
• InChIKey: XMMQHDDWSIXLLQ-VLYJCPRWSA-N
• XLogP: 5.61
• TPSA: 153.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.00
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide (CID 143101676) is (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is C=CCNC(=O)C(=O)C(CCCCCCCC)NC(=O)[C@@H]1[C@@H](C(C)C)CCN1C(=O)[C@@H](NC(=O)N[C@H](C(=O)C1CC1)C1CCCCC1)C(C)(C)C.

What is the InChIKey of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

The InChIKey is XMMQHDDWSIXLLQ-VLYJCPRWSA-N. The full InChI is InChI=1S/C40H67N5O6/c1-8-10-11-12-13-17-20-30(34(47)37(49)41-24-9-2)42-36(48)32-29(26(3)4)23-25-45(32)38(50)35(40(5,6)7)44-39(51)43-31(33(46)28-21-22-28)27-18-15-14-16-19-27/h9,26-32,35H,2,8,10-25H2,1,3-7H3,(H,41,49)(H,42,48)(H2,43,44,51)/t29-,30?,31+,32+,35-/m1/s1.

What are the key properties of (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide?

(2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 714.00 g/mol, XLogP of 5.61, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-1-[(2S)-2-[[(1S)-1-cyclohexyl-2-cyclopropyl-2-oxoethyl]carbamoylamino]-3,3-dimethylbutanoyl]-N-[1,2-dioxo-1-(prop-2-enylamino)undecan-3-yl]-3-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143101676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).