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

C33H50N6O9 — CID 6481498

IUPAC2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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](COCc1ccccc1)C(N)=O
InChIInChI=1S/C33H50N6O9/c1-6-11-23(28(41)31(44)35-16-26(40)36-24(29(34)42)19-47-18-22-12-8-7-9-13-22)37-30(43)25-14-10-15-39(25)32(45)27(21(4)5)38-33(46)48-17-20(2)3/h7-9,12-13,20-21,23-25,27H,6,10-11,14-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,40)(H,37,43)(H,38,46)/t23?,24-,25-,27-/m0/s1
InChIKeyQVQDXFOOGOEFOD-LYHPAYDUSA-N
MW674.80 g/mol
LogP0.54
Rot. Bonds19

About 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 6481498) has the molecular formula C33H50N6O9 and a molecular weight of 674.80 g/mol. Its IUPAC name is 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID6481498
Molecular FormulaC33H50N6O9
Molecular Weight674.80 g/mol
Exact Mass674.36
IUPAC Name2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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](COCc1ccccc1)C(N)=O
InChIInChI=1S/C33H50N6O9/c1-6-11-23(28(41)31(44)35-16-26(40)36-24(29(34)42)19-47-18-22-12-8-7-9-13-22)37-30(43)25-14-10-15-39(25)32(45)27(21(4)5)38-33(46)48-17-20(2)3/h7-9,12-13,20-21,23-25,27H,6,10-11,14-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,40)(H,37,43)(H,38,46)/t23?,24-,25-,27-/m0/s1
InChIKeyQVQDXFOOGOEFOD-LYHPAYDUSA-N
XLogP0.54
TPSA215.33 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.80
LogP ≤ 50.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-2-yl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 6481498) is 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-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](COCc1ccccc1)C(N)=O.
What is the InChIKey of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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 QVQDXFOOGOEFOD-LYHPAYDUSA-N. The full InChI is InChI=1S/C33H50N6O9/c1-6-11-23(28(41)31(44)35-16-26(40)36-24(29(34)42)19-47-18-22-12-8-7-9-13-22)37-30(43)25-14-10-15-39(25)32(45)27(21(4)5)38-33(46)48-17-20(2)3/h7-9,12-13,20-21,23-25,27H,6,10-11,14-19H2,1-5H3,(H2,34,42)(H,35,44)(H,36,40)(H,37,43)(H,38,46)/t23?,24-,25-,27-/m0/s1.
What are the key properties of 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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-1-oxo-3-phenylmethoxypropan-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 674.80 g/mol, XLogP of 0.54, 19 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N-[(2S)-1-[(2S)-2-[[1-[[2-[[(2S)-1-amino-1-oxo-3-phenylmethoxypropan-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 6481498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).