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

C36H50N6O8 — CID 6481504

IUPAC2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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](Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C36H50N6O8/c1-6-10-26(40-33(46)28-13-9-16-42(28)35(48)30(22(4)5)41-36(49)50-20-21(2)3)31(44)34(47)38-19-29(43)39-27(32(37)45)18-23-14-15-24-11-7-8-12-25(24)17-23/h7-8,11-12,14-15,17,21-22,26-28,30H,6,9-10,13,16,18-20H2,1-5H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t26?,27-,28-,30-/m0/s1
InChIKeyYCKPKQXRQQMHGW-NLDQBLENSA-N
MW694.83 g/mol
LogP1.72
Rot. Bonds17

About 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 6481504) has the molecular formula C36H50N6O8 and a molecular weight of 694.83 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID6481504
Molecular FormulaC36H50N6O8
Molecular Weight694.83 g/mol
Exact Mass694.37
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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](Cc1ccc2ccccc2c1)C(N)=O
InChIInChI=1S/C36H50N6O8/c1-6-10-26(40-33(46)28-13-9-16-42(28)35(48)30(22(4)5)41-36(49)50-20-21(2)3)31(44)34(47)38-19-29(43)39-27(32(37)45)18-23-14-15-24-11-7-8-12-25(24)17-23/h7-8,11-12,14-15,17,21-22,26-28,30H,6,9-10,13,16,18-20H2,1-5H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t26?,27-,28-,30-/m0/s1
InChIKeyYCKPKQXRQQMHGW-NLDQBLENSA-N
XLogP1.72
TPSA206.10 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.83
LogP ≤ 51.72
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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 6481504) is 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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](Cc1ccc2ccccc2c1)C(N)=O.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YCKPKQXRQQMHGW-NLDQBLENSA-N. The full InChI is InChI=1S/C36H50N6O8/c1-6-10-26(40-33(46)28-13-9-16-42(28)35(48)30(22(4)5)41-36(49)50-20-21(2)3)31(44)34(47)38-19-29(43)39-27(32(37)45)18-23-14-15-24-11-7-8-12-25(24)17-23/h7-8,11-12,14-15,17,21-22,26-28,30H,6,9-10,13,16,18-20H2,1-5H3,(H2,37,45)(H,38,47)(H,39,43)(H,40,46)(H,41,49)/t26?,27-,28-,30-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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 694.83 g/mol, XLogP of 1.72, 17 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-[[(2S)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]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 6481504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).