(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide

C40H63N5O6S — CID 143315834

About (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide (PubChem CID 143315834) has the molecular formula C40H63N5O6S and a molecular weight of 742.04 g/mol. Its IUPAC name is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• PubChem CID: 143315834
• Molecular Formula: C40H63N5O6S
• Molecular Weight: 742.04 g/mol
• Exact Mass: 741.45
• IUPAC Name: (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide
• SMILES: C/C=S(/CC1(NC(=O)N[C@H](C(=O)N2CC(OCc3ccccc3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1)C(C)(C)C
• InChI: InChI=1S/C40H63N5O6S/c1-8-52(39(5,6)7)26-40(20-13-10-14-21-40)44-37(50)43-33(38(2,3)4)36(49)45-24-29(51-25-28-16-11-9-12-17-28)23-31(45)35(48)42-30(32(46)34(41)47)22-27-18-15-19-27/h8-9,11-12,16-17,27,29-31,33H,10,13-15,18-26H2,1-7H3,(H2,41,47)(H,42,48)(H2,43,44,50)/t29?,30?,31-,33+,52?/m0/s1
• InChIKey: ZGWAWMZWQXNJAO-VGCMAJOSSA-N
• XLogP: 5.21
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.04
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide (CID 143315834) is (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide is C/C=S(/CC1(NC(=O)N[C@H](C(=O)N2CC(OCc3ccccc3)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCCCC1)C(C)(C)C.

What is the InChIKey of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

The InChIKey is ZGWAWMZWQXNJAO-VGCMAJOSSA-N. The full InChI is InChI=1S/C40H63N5O6S/c1-8-52(39(5,6)7)26-40(20-13-10-14-21-40)44-37(50)43-33(38(2,3)4)36(49)45-24-29(51-25-28-16-11-9-12-17-28)23-31(45)35(48)42-30(32(46)34(41)47)22-27-18-15-19-27/h8-9,11-12,16-17,27,29-31,33H,10,13-15,18-26H2,1-7H3,(H2,41,47)(H,42,48)(H2,43,44,50)/t29?,30?,31-,33+,52?/m0/s1.

What are the key properties of (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide?

(2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide has a molecular weight of 742.04 g/mol, XLogP of 5.21, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-1-[(2S)-2-[[1-[[(Z)-tert-butyl(ethylidene)-λ4-sulfanyl]methyl]cyclohexyl]carbamoylamino]-3,3-dimethylbutanoyl]-4-phenylmethoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143315834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).