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

C34H50N6O8 — CID 6483687

IUPAC2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C34H50N6O8/c1-4-12-24(29(42)32(45)36-19-26(41)38-27(30(35)43)22-13-7-5-8-14-22)37-31(44)25-17-11-18-40(25)33(46)28(23-15-9-6-10-16-23)39-34(47)48-20-21(2)3/h5,7-8,13-14,21,23-25,27-28H,4,6,9-12,15-20H2,1-3H3,(H2,35,43)(H,36,45)(H,37,44)(H,38,41)(H,39,47)/t24?,25-,27-,28-/m0/s1
InChIKeyDYOHVYXXZTWQRG-ILXHYJSTSA-N
MW670.81 g/mol
LogP1.62
Rot. Bonds16

About 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 6483687) has the molecular formula C34H50N6O8 and a molecular weight of 670.81 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID6483687
Molecular FormulaC34H50N6O8
Molecular Weight670.81 g/mol
Exact Mass670.37
IUPAC Name2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
InChIInChI=1S/C34H50N6O8/c1-4-12-24(29(42)32(45)36-19-26(41)38-27(30(35)43)22-13-7-5-8-14-22)37-31(44)25-17-11-18-40(25)33(46)28(23-15-9-6-10-16-23)39-34(47)48-20-21(2)3/h5,7-8,13-14,21,23-25,27-28H,4,6,9-12,15-20H2,1-3H3,(H2,35,43)(H,36,45)(H,37,44)(H,38,41)(H,39,47)/t24?,25-,27-,28-/m0/s1
InChIKeyDYOHVYXXZTWQRG-ILXHYJSTSA-N
XLogP1.62
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.81
LogP ≤ 51.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 6483687) is 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-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]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.
What is the InChIKey of 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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 DYOHVYXXZTWQRG-ILXHYJSTSA-N. The full InChI is InChI=1S/C34H50N6O8/c1-4-12-24(29(42)32(45)36-19-26(41)38-27(30(35)43)22-13-7-5-8-14-22)37-31(44)25-17-11-18-40(25)33(46)28(23-15-9-6-10-16-23)39-34(47)48-20-21(2)3/h5,7-8,13-14,21,23-25,27-28H,4,6,9-12,15-20H2,1-3H3,(H2,35,43)(H,36,45)(H,37,44)(H,38,41)(H,39,47)/t24?,25-,27-,28-/m0/s1.
What are the key properties of 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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)-2-[[1-[[2-[[(1S)-2-amino-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 670.81 g/mol, XLogP of 1.62, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-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 6483687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).