benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate

C39H49N5O6 — CID 58731562

IUPACbenzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
SMILESCC(C)C[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C39H49N5O6/c1-28(2)22-31(24-36(45)44-50-27-30-16-8-4-9-17-30)37(46)43-35(23-32-25-42-34-19-11-10-18-33(32)34)38(47)40-20-12-5-13-21-41-39(48)49-26-29-14-6-3-7-15-29/h3-4,6-11,14-19,25,28,31,35,42H,5,12-13,20-24,26-27H2,1-2H3,(H,40,47)(H,41,48)(H,43,46)(H,44,45)/t31-,35+/m1/s1
InChIKeyJLLHKMISYJKWQP-NQVJXQQZSA-N
MW683.85 g/mol
LogP5.71
Rot. Bonds20

About benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate

benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate (PubChem CID 58731562) has the molecular formula C39H49N5O6 and a molecular weight of 683.85 g/mol. Its IUPAC name is benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
PubChem CID58731562
Molecular FormulaC39H49N5O6
Molecular Weight683.85 g/mol
Exact Mass683.37
IUPAC Namebenzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate
SMILESCC(C)C[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C39H49N5O6/c1-28(2)22-31(24-36(45)44-50-27-30-16-8-4-9-17-30)37(46)43-35(23-32-25-42-34-19-11-10-18-33(32)34)38(47)40-20-12-5-13-21-41-39(48)49-26-29-14-6-3-7-15-29/h3-4,6-11,14-19,25,28,31,35,42H,5,12-13,20-24,26-27H2,1-2H3,(H,40,47)(H,41,48)(H,43,46)(H,44,45)/t31-,35+/m1/s1
InChIKeyJLLHKMISYJKWQP-NQVJXQQZSA-N
XLogP5.71
TPSA150.65 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.85
LogP ≤ 55.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
benzyl N-[4-[[(2S)-1-[(7-hydroxy-6-oxoheptyl)amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-oxobutyl]carbamate
CID 58248645
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
CID 10647658
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
CID 59439618
CID 59439618
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
methyl (3R)-3-[[(2S)-1-[2-(4-hydroxyphenyl)ethylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoate
CID 10505330
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate?
The IUPAC name of benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate (CID 58731562) is benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate.
What is the SMILES notation for benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate?
The canonical SMILES for benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate is CC(C)C[C@H](CC(=O)NOCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate?
The InChIKey is JLLHKMISYJKWQP-NQVJXQQZSA-N. The full InChI is InChI=1S/C39H49N5O6/c1-28(2)22-31(24-36(45)44-50-27-30-16-8-4-9-17-30)37(46)43-35(23-32-25-42-34-19-11-10-18-33(32)34)38(47)40-20-12-5-13-21-41-39(48)49-26-29-14-6-3-7-15-29/h3-4,6-11,14-19,25,28,31,35,42H,5,12-13,20-24,26-27H2,1-2H3,(H,40,47)(H,41,48)(H,43,46)(H,44,45)/t31-,35+/m1/s1.
What are the key properties of benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate?
benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate has a molecular weight of 683.85 g/mol, XLogP of 5.71, 20 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[5-[[(2S)-3-(1H-indol-3-yl)-2-[[(2R)-4-methyl-2-[2-oxo-2-(phenylmethoxyamino)ethyl]pentanoyl]amino]propanoyl]amino]pentyl]carbamate is sourced from PubChem (CID 58731562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).