tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C38H62N4O8 — CID 161279552

IUPACtert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)C[C@@H](C)C(=O)N[C@H](C(N)=O)C1CCCCC1
InChIInChI=1S/C38H62N4O8/c1-6-7-15-27(33(45)30(44)22-24(2)35(47)40-31(34(39)46)25-16-10-8-11-17-25)23-29(43)28-20-14-21-42(28)36(48)32(26-18-12-9-13-19-26)41-37(49)50-38(3,4)5/h24-28,31-32H,6-23H2,1-5H3,(H2,39,46)(H,40,47)(H,41,49)/t24-,27?,28+,31+,32+/m1/s1
InChIKeyVEXAFRLXMPELJE-CSYVOKGNSA-N
MW702.93 g/mol
LogP4.93
Rot. Bonds17

About tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 161279552) has the molecular formula C38H62N4O8 and a molecular weight of 702.93 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID161279552
Molecular FormulaC38H62N4O8
Molecular Weight702.93 g/mol
Exact Mass702.46
IUPAC Nametert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)C[C@@H](C)C(=O)N[C@H](C(N)=O)C1CCCCC1
InChIInChI=1S/C38H62N4O8/c1-6-7-15-27(33(45)30(44)22-24(2)35(47)40-31(34(39)46)25-16-10-8-11-17-25)23-29(43)28-20-14-21-42(28)36(48)32(26-18-12-9-13-19-26)41-37(49)50-38(3,4)5/h24-28,31-32H,6-23H2,1-5H3,(H2,39,46)(H,40,47)(H,41,49)/t24-,27?,28+,31+,32+/m1/s1
InChIKeyVEXAFRLXMPELJE-CSYVOKGNSA-N
XLogP4.93
TPSA182.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.93
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1S)-2-[2-[[1-[[2-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-2-oxoethyl]amino]-1-hydroxy-2-oxoheptan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 142268659
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylic acid
CID 166747936
tert-butyl N-[(1S)-2-[(2S,4R)-2-[8-[[(2S)-1-amino-6,6-dimethyl-1,4-dioxoheptan-2-yl]amino]-4,5,8-trioxo-3-propyloctanoyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 157325773
tert-butyl N-[2-[[3-[[(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]ethyl]carbamate
CID 58262818
tert-butyl N-(2-amino-1-cyclohexyl-2-oxoethyl)carbamate
CID 75423323
butane;3-methylpentan-3-yl N-[2-[2-[(1-amino-5-methyl-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate;propane
CID 142268339
tert-butyl N-[(1S)-2-[(3S,3aS,6aR)-3-[5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 158059278
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
tert-butyl N-[(1S)-2-[(2S)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
CID 58605662
(2S)-1-[2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]azetidine-2-carboxylic acid
CID 175131953
tert-butyl N-[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]carbamate
CID 131721927
(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide
CID 58492264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 161279552) is tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCCC(CC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)C[C@@H](C)C(=O)N[C@H](C(N)=O)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is VEXAFRLXMPELJE-CSYVOKGNSA-N. The full InChI is InChI=1S/C38H62N4O8/c1-6-7-15-27(33(45)30(44)22-24(2)35(47)40-31(34(39)46)25-16-10-8-11-17-25)23-29(43)28-20-14-21-42(28)36(48)32(26-18-12-9-13-19-26)41-37(49)50-38(3,4)5/h24-28,31-32H,6-23H2,1-5H3,(H2,39,46)(H,40,47)(H,41,49)/t24-,27?,28+,31+,32+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 702.93 g/mol, XLogP of 4.93, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2S)-2-[(7R)-8-[[(1S)-2-amino-1-cyclohexyl-2-oxoethyl]amino]-3-butyl-7-methyl-4,5,8-trioxooctanoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 161279552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).