2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C40H62N6O8S — CID 11549564

IUPAC2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1
InChIKeySVIUIRZMNZJQSZ-MKXWBQDCSA-N
MW787.04 g/mol
LogP3.73
Rot. Bonds17

About 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 11549564) has the molecular formula C40H62N6O8S and a molecular weight of 787.04 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID11549564
Molecular FormulaC40H62N6O8S
Molecular Weight787.04 g/mol
Exact Mass786.43
IUPAC Name2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCC(NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
InChIInChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1
InChIKeySVIUIRZMNZJQSZ-MKXWBQDCSA-N
XLogP3.73
TPSA183.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.04
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 11549564) is 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1C[C@@H](SC(C)(C)C)CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is SVIUIRZMNZJQSZ-MKXWBQDCSA-N. The full InChI is InChI=1S/C40H62N6O8S/c1-9-16-29(34(48)36(50)41-22-31(47)43-32(37(51)45(7)8)26-17-12-10-13-18-26)42-35(49)30-21-28(55-40(4,5)6)23-46(30)38(52)33(27-19-14-11-15-20-27)44-39(53)54-24-25(2)3/h10,12-13,17-18,25,27-30,32-33H,9,11,14-16,19-24H2,1-8H3,(H,41,50)(H,42,49)(H,43,47)(H,44,53)/t28-,29?,30+,32+,33+/m1/s1.
What are the key properties of 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 787.04 g/mol, XLogP of 3.73, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1S)-2-[(2S,4R)-4-tert-butylsulfanyl-2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 11549564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).