benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate

C42H45N5O5 — CID 25188215

IUPACbenzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate
SMILESC[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C42H45N5O5/c1-29(32-19-9-4-10-20-32)44-40(49)38(23-13-14-24-43-42(51)52-28-31-17-7-3-8-18-31)47-27-37-34(33-21-11-12-22-35(33)45-37)26-36(41(47)50)46-39(48)25-30-15-5-2-6-16-30/h2-12,15-22,29,36,38,45H,13-14,23-28H2,1H3,(H,43,51)(H,44,49)(H,46,48)/t29-,36-,38+/m1/s1
InChIKeyJTBHCEVRRHBNME-RPQATVSSSA-N
MW699.85 g/mol
LogP6.12
Rot. Bonds14

About benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate

benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate (PubChem CID 25188215) has the molecular formula C42H45N5O5 and a molecular weight of 699.85 g/mol. Its IUPAC name is benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate
PubChem CID25188215
Molecular FormulaC42H45N5O5
Molecular Weight699.85 g/mol
Exact Mass699.34
IUPAC Namebenzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate
SMILESC[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1
InChIInChI=1S/C42H45N5O5/c1-29(32-19-9-4-10-20-32)44-40(49)38(23-13-14-24-43-42(51)52-28-31-17-7-3-8-18-31)47-27-37-34(33-21-11-12-22-35(33)45-37)26-36(41(47)50)46-39(48)25-30-15-5-2-6-16-30/h2-12,15-22,29,36,38,45H,13-14,23-28H2,1H3,(H,43,51)(H,44,49)(H,46,48)/t29-,36-,38+/m1/s1
InChIKeyJTBHCEVRRHBNME-RPQATVSSSA-N
XLogP6.12
TPSA132.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 56.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate with MolForge

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Related Compounds

benzyl N-[(5S)-6-(benzylamino)-5-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-oxohexyl]carbamate
CID 16738167
(2S)-6-amino-N-benzyl-2-[(4R)-4-(3,3-diphenylpropanoylamino)-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
CID 16738359
(2S)-6-amino-N-benzyl-2-[(4R)-4-[(2,2-diphenylacetyl)amino]-3-oxo-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]hexanamide
CID 25187683
[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69203656
tert-butyl-[(3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]-7-(phenylmethoxycarbonylamino)heptan-3-yl]carbamic acid
CID 69237119
benzyl N-(6-methylheptyl)carbamate
CID 59918495
benzyl N-[(2S)-3-methyl-1-[8-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]octylamino]-1-oxobutan-2-yl]carbamate
CID 71491089
benzyl N-[(2S)-3-methyl-1-[7-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]heptylamino]-1-oxobutan-2-yl]carbamate
CID 71491088
benzyl (3R)-3-(2-hydroxyethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 13375570
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[(4R)-4-amino-5-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722023

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate?
The IUPAC name of benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate (CID 25188215) is benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate.
What is the SMILES notation for benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate?
The canonical SMILES for benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate is C[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)N1Cc2[nH]c3ccccc3c2C[C@@H](NC(=O)Cc2ccccc2)C1=O)c1ccccc1.
What is the InChIKey of benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate?
The InChIKey is JTBHCEVRRHBNME-RPQATVSSSA-N. The full InChI is InChI=1S/C42H45N5O5/c1-29(32-19-9-4-10-20-32)44-40(49)38(23-13-14-24-43-42(51)52-28-31-17-7-3-8-18-31)47-27-37-34(33-21-11-12-22-35(33)45-37)26-36(41(47)50)46-39(48)25-30-15-5-2-6-16-30/h2-12,15-22,29,36,38,45H,13-14,23-28H2,1H3,(H,43,51)(H,44,49)(H,46,48)/t29-,36-,38+/m1/s1.
What are the key properties of benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate?
benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate has a molecular weight of 699.85 g/mol, XLogP of 6.12, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(5S)-6-oxo-5-[(4R)-3-oxo-4-[(2-phenylacetyl)amino]-1,4,5,10-tetrahydroazepino[3,4-b]indol-2-yl]-6-[[(1R)-1-phenylethyl]amino]hexyl]carbamate is sourced from PubChem (CID 25188215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).