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

C31H52N6O8 — CID 6481500

IUPAC2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1
InChIInChI=1S/C31H52N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h18-22,24-25H,6-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
InChIKeyIYQLFUUOCVSVEW-NABAOSCDSA-N
MW636.79 g/mol
LogP0.90
Rot. Bonds16

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

2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 6481500) has the molecular formula C31H52N6O8 and a molecular weight of 636.79 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID6481500
Molecular FormulaC31H52N6O8
Molecular Weight636.79 g/mol
Exact Mass636.38
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1
InChIInChI=1S/C31H52N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h18-22,24-25H,6-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
InChIKeyIYQLFUUOCVSVEW-NABAOSCDSA-N
XLogP0.90
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.79
LogP ≤ 50.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 6481500) is 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)C1CCCCC1.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IYQLFUUOCVSVEW-NABAOSCDSA-N. The full InChI is InChI=1S/C31H52N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h18-22,24-25H,6-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 636.79 g/mol, XLogP of 0.90, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 6481500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).