tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate

C39H57N5O9 — CID 158516121

IUPACtert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)C(=O)CCC(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H57N5O9/c1-27(2)23-31(32(46)16-17-34(48)40-20-22-43(6)38(52)53-39(3,4)5)42-37(51)29(24-28-13-9-7-10-14-28)25-30(45)26-41-33(47)15-11-8-12-21-44-35(49)18-19-36(44)50/h7,9-10,13-14,18-19,27,29,31H,8,11-12,15-17,20-26H2,1-6H3,(H,40,48)(H,41,47)(H,42,51)/t29-,31+/m1/s1
InChIKeyZIGMIQPYHZJIRQ-VEEOACQBSA-N
MW739.91 g/mol
LogP3.27
Rot. Bonds23

About tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate (PubChem CID 158516121) has the molecular formula C39H57N5O9 and a molecular weight of 739.91 g/mol. Its IUPAC name is tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
PubChem CID158516121
Molecular FormulaC39H57N5O9
Molecular Weight739.91 g/mol
Exact Mass739.42
IUPAC Nametert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate
SMILESCC(C)C[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)C(=O)CCC(=O)NCCN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C39H57N5O9/c1-27(2)23-31(32(46)16-17-34(48)40-20-22-43(6)38(52)53-39(3,4)5)42-37(51)29(24-28-13-9-7-10-14-28)25-30(45)26-41-33(47)15-11-8-12-21-44-35(49)18-19-36(44)50/h7,9-10,13-14,18-19,27,29,31H,8,11-12,15-17,20-26H2,1-6H3,(H,40,48)(H,41,47)(H,42,51)/t29-,31+/m1/s1
InChIKeyZIGMIQPYHZJIRQ-VEEOACQBSA-N
XLogP3.27
TPSA188.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500739.91
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate with MolForge

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Related Compounds

4-[[2-[[(2S)-1-[[(2S)-1-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 153307814
2-[3-[[5-[(5-amino-2-benzyl-4-oxopentanoyl)amino]-7-methyl-4-oxooctanoyl]amino]propoxy]ethyl N-[4-benzyl-5-[[2-methyl-8-(3-methylperoxypropylamino)-5,8-dioxooctan-4-yl]amino]-2,5-dioxopentyl]carbamate;ethene
CID 157331455
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[(2S)-1-[[2-(2-methylpropylamino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 168818550
tert-butyl N-[(2S)-1-[4-[[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]methyl]anilino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 140783462
6-(2,5-dioxopyrrol-1-yl)-N-[2-[[2-[[1-[[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]hexanamide
CID 170088621
acetaldehyde;5-[(5-acetamido-2-benzyl-4-oxopentanoyl)amino]-N-[3-[2-(3-aminopropoxy)ethoxy]propyl]-7-methyl-4-oxooctanamide;N-[4-[2-(aminomethoxy)ethoxy]butyl]-5-[[2-benzyl-5-(methylamino)-4-oxopentanoyl]amino]-7-methyl-4-oxooctanamide;ethene
CID 167551822
CID 165074544
CID 165074544
2-[[2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 155892806
(2S,5R)-5-[[(2S,5R)-2-benzyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-6-phenylhexanoyl]amino]-7-methyl-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-oxooctanoic acid
CID 159068150
6-(2,5-dioxopyrrol-1-yl)-N-[2-oxo-2-[[2-oxo-2-[[1-oxo-1-(2-oxoethylamino)-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 172620074
tert-butyl N-methyl-N-[3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propyl]carbamate
CID 59008207
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-2-[7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoylamino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 11764995

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate (CID 158516121) is tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate is CC(C)C[C@H](NC(=O)[C@@H](CC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)C(=O)CCC(=O)NCCN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate?
The InChIKey is ZIGMIQPYHZJIRQ-VEEOACQBSA-N. The full InChI is InChI=1S/C39H57N5O9/c1-27(2)23-31(32(46)16-17-34(48)40-20-22-43(6)38(52)53-39(3,4)5)42-37(51)29(24-28-13-9-7-10-14-28)25-30(45)26-41-33(47)15-11-8-12-21-44-35(49)18-19-36(44)50/h7,9-10,13-14,18-19,27,29,31H,8,11-12,15-17,20-26H2,1-6H3,(H,40,48)(H,41,47)(H,42,51)/t29-,31+/m1/s1.
What are the key properties of tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate has a molecular weight of 739.91 g/mol, XLogP of 3.27, 23 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[(5S)-5-[[(2R)-2-benzyl-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxopentanoyl]amino]-7-methyl-4-oxooctanoyl]amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 158516121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).