2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate

C35H51N7O10 — CID 167240362

IUPAC2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
SMILESCCC(=O)COC(=O)NCCNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C2=O)C(C)C
InChIInChI=1S/C35H51N7O10/c1-4-25(43)22-52-35(51)37-15-14-36-29(45)20-40-33(49)27(17-24-11-7-5-8-12-24)41-31(47)21-39-30(46)19-38-28(44)13-9-6-10-16-42-32(48)18-26(23(2)3)34(42)50/h5,7-8,11-12,23,26-27H,4,6,9-10,13-22H2,1-3H3,(H,36,45)(H,37,51)(H,38,44)(H,39,46)(H,40,49)(H,41,47)/t26?,27-/m0/s1
InChIKeyGJAAUMKAMAGIOS-GEVKEYJPSA-N
MW729.80 g/mol
LogP0.10
Rot. Bonds24

About 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate

2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate (PubChem CID 167240362) has the molecular formula C35H51N7O10 and a molecular weight of 729.80 g/mol. Its IUPAC name is 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate.

Molecular Properties

Compound Name2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
PubChem CID167240362
Molecular FormulaC35H51N7O10
Molecular Weight729.80 g/mol
Exact Mass729.37
IUPAC Name2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate
SMILESCCC(=O)COC(=O)NCCNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C2=O)C(C)C
InChIInChI=1S/C35H51N7O10/c1-4-25(43)22-52-35(51)37-15-14-36-29(45)20-40-33(49)27(17-24-11-7-5-8-12-24)41-31(47)21-39-30(46)19-38-28(44)13-9-6-10-16-42-32(48)18-26(23(2)3)34(42)50/h5,7-8,11-12,23,26-27H,4,6,9-10,13-22H2,1-3H3,(H,36,45)(H,37,51)(H,38,44)(H,39,46)(H,40,49)(H,41,47)/t26?,27-/m0/s1
InChIKeyGJAAUMKAMAGIOS-GEVKEYJPSA-N
XLogP0.10
TPSA238.00 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms52
Complexity1270

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.80
LogP ≤ 50.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
The IUPAC name of 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate (CID 167240362) is 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate.
What is the SMILES notation for 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
The canonical SMILES for 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate is CCC(=O)COC(=O)NCCNC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)CCCCCN2C(=O)CC(C2=O)C(C)C.
What is the InChIKey of 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
The InChIKey is GJAAUMKAMAGIOS-GEVKEYJPSA-N. The full InChI is InChI=1S/C35H51N7O10/c1-4-25(43)22-52-35(51)37-15-14-36-29(45)20-40-33(49)27(17-24-11-7-5-8-12-24)41-31(47)21-39-30(46)19-38-28(44)13-9-6-10-16-42-32(48)18-26(23(2)3)34(42)50/h5,7-8,11-12,23,26-27H,4,6,9-10,13-22H2,1-3H3,(H,36,45)(H,37,51)(H,38,44)(H,39,46)(H,40,49)(H,41,47)/t26?,27-/m0/s1.
What are the key properties of 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate?
2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate has a molecular weight of 729.80 g/mol, XLogP of 0.10, 24 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxobutyl N-[2-[[2-[[(2S)-2-[[2-[[2-[6-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]ethyl]carbamate is sourced from PubChem (CID 167240362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).