benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C39H48N8O5 — CID 52941446

IUPACbenzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C39H48N8O5/c40-38(41)42-20-12-19-32(46-39(51)52-26-28-15-6-2-7-16-28)35(48)44-33(24-29-25-43-31-18-9-8-17-30(29)31)36(49)45-34(23-27-13-4-1-5-14-27)37(50)47-21-10-3-11-22-47/h1-2,4-9,13-18,25,32-34,43H,3,10-12,19-24,26H2,(H,44,48)(H,45,49)(H,46,51)(H4,40,41,42)/t32-,33-,34-/m0/s1
InChIKeyAVKHJPHJNBOKNR-AFEGWXKPSA-N
MW708.86 g/mol
LogP3.28
Rot. Bonds16

About benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 52941446) has the molecular formula C39H48N8O5 and a molecular weight of 708.86 g/mol. Its IUPAC name is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID52941446
Molecular FormulaC39H48N8O5
Molecular Weight708.86 g/mol
Exact Mass708.37
IUPAC Namebenzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESNC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1
InChIInChI=1S/C39H48N8O5/c40-38(41)42-20-12-19-32(46-39(51)52-26-28-15-6-2-7-16-28)35(48)44-33(24-29-25-43-31-18-9-8-17-30(29)31)36(49)45-34(23-27-13-4-1-5-14-27)37(50)47-21-10-3-11-22-47/h1-2,4-9,13-18,25,32-34,43H,3,10-12,19-24,26H2,(H,44,48)(H,45,49)(H,46,51)(H4,40,41,42)/t32-,33-,34-/m0/s1
InChIKeyAVKHJPHJNBOKNR-AFEGWXKPSA-N
XLogP3.28
TPSA197.03 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.86
LogP ≤ 53.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(2S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 52947529
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamate
CID 52946296
benzyl (2S)-2-[[(2S)-2-(cyclohexanecarbonylamino)-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 11082276
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 10876497
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 10283222
tert-butyl (2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylate
CID 13178815
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 175725641
2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18218856
(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
CID 11083009
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18259710
benzyl N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 21074410
(2S)-6-amino-2-[[(2R)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]hexanamide
CID 175737478

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 52941446) is benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate is NC(N)=NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCCCC1.
What is the InChIKey of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is AVKHJPHJNBOKNR-AFEGWXKPSA-N. The full InChI is InChI=1S/C39H48N8O5/c40-38(41)42-20-12-19-32(46-39(51)52-26-28-15-6-2-7-16-28)35(48)44-33(24-29-25-43-31-18-9-8-17-30(29)31)36(49)45-34(23-27-13-4-1-5-14-27)37(50)47-21-10-3-11-22-47/h1-2,4-9,13-18,25,32-34,43H,3,10-12,19-24,26H2,(H,44,48)(H,45,49)(H,46,51)(H4,40,41,42)/t32-,33-,34-/m0/s1.
What are the key properties of benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 708.86 g/mol, XLogP of 3.28, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-5-(diaminomethylideneamino)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]amino]propan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 52941446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).