tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate

C34H53N5O5 — CID 10189132

IUPACtert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C34H53N5O5/c1-24(2)21-29(30(40)23-37-16-10-13-25-11-6-7-12-26(25)22-37)35-31(41)27-14-8-9-15-28(27)36-32(42)38-17-19-39(20-18-38)33(43)44-34(3,4)5/h6-7,11-12,24,27-29H,8-10,13-23H2,1-5H3,(H,35,41)(H,36,42)/t27-,28+,29+/m1/s1
InChIKeyJKSSUEXYXXBMGT-ULNSLHSMSA-N
MW611.83 g/mol
LogP4.36
Rot. Bonds8

About tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate

tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 10189132) has the molecular formula C34H53N5O5 and a molecular weight of 611.83 g/mol. Its IUPAC name is tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
PubChem CID10189132
Molecular FormulaC34H53N5O5
Molecular Weight611.83 g/mol
Exact Mass611.40
IUPAC Nametert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate
SMILESCC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)CN1CCCc2ccccc2C1
InChIInChI=1S/C34H53N5O5/c1-24(2)21-29(30(40)23-37-16-10-13-25-11-6-7-12-26(25)22-37)35-31(41)27-14-8-9-15-28(27)36-32(42)38-17-19-39(20-18-38)33(43)44-34(3,4)5/h6-7,11-12,24,27-29H,8-10,13-23H2,1-5H3,(H,35,41)(H,36,42)/t27-,28+,29+/m1/s1
InChIKeyJKSSUEXYXXBMGT-ULNSLHSMSA-N
XLogP4.36
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.83
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-4-(trifluoromethyl)benzamide
CID 10120725
N-[(3R)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]cyclohexanecarboxamide
CID 10110590
N-[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]-2-methylsulfanylpyridine-3-carboxamide
CID 10166155
N-[(1S,2R)-2-[[(3S)-1-(3,3-dioxo-4,5-dihydro-1H-3λ6,2-benzothiazepin-2-yl)-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide
CID 23531860
benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 23531837
N-[(3S)-5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]cyclohexanecarboxamide
CID 10293431
N-[5-methyl-2-oxo-1-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)hexan-3-yl]cyclohexanecarboxamide
CID 22237923
(2S)-2-[[(3S,4S)-4-[[(1S)-1-carboxy-3-methylbutyl]carbamoyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 153393635
tert-butyl N-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-yl]carbamate
CID 174380521
tert-butyl (3R)-3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126342484
2-(1,3-dihydroisoindole-2-carbonylamino)cyclohexane-1-carboxylic acid
CID 64815389
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate (CID 10189132) is tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate is CC(C)C[C@H](NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)CN1CCCc2ccccc2C1.
What is the InChIKey of tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
The InChIKey is JKSSUEXYXXBMGT-ULNSLHSMSA-N. The full InChI is InChI=1S/C34H53N5O5/c1-24(2)21-29(30(40)23-37-16-10-13-25-11-6-7-12-26(25)22-37)35-31(41)27-14-8-9-15-28(27)36-32(42)38-17-19-39(20-18-38)33(43)44-34(3,4)5/h6-7,11-12,24,27-29H,8-10,13-23H2,1-5H3,(H,35,41)(H,36,42)/t27-,28+,29+/m1/s1.
What are the key properties of tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 611.83 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1S,2R)-2-[[(3S)-5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]carbamoyl]cyclohexyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 10189132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).