benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate

C44H42N8O6S2 — CID 54516732

IUPACbenzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccncc1)c1ccncc1)C(=O)NC(c1ccncc1)c1ccncc1)OCc1ccccc1
InChIInChI=1S/C44H42N8O6S2/c53-41(51-39(33-11-19-45-20-12-33)34-13-21-46-22-14-34)37(49-43(55)57-27-31-7-3-1-4-8-31)29-59-60-30-38(50-44(56)58-28-32-9-5-2-6-10-32)42(54)52-40(35-15-23-47-24-16-35)36-17-25-48-26-18-36/h1-26,37-40H,27-30H2,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t37-,38?/m0/s1
InChIKeyYMXXDOXOISRWIH-AIQPRDSRSA-N
MW843.00 g/mol
LogP6.35
Rot. Bonds19

About benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate

benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate (PubChem CID 54516732) has the molecular formula C44H42N8O6S2 and a molecular weight of 843.00 g/mol. Its IUPAC name is benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
PubChem CID54516732
Molecular FormulaC44H42N8O6S2
Molecular Weight843.00 g/mol
Exact Mass842.27
IUPAC Namebenzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
SMILESO=C(NC(CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccncc1)c1ccncc1)C(=O)NC(c1ccncc1)c1ccncc1)OCc1ccccc1
InChIInChI=1S/C44H42N8O6S2/c53-41(51-39(33-11-19-45-20-12-33)34-13-21-46-22-14-34)37(49-43(55)57-27-31-7-3-1-4-8-31)29-59-60-30-38(50-44(56)58-28-32-9-5-2-6-10-32)42(54)52-40(35-15-23-47-24-16-35)36-17-25-48-26-18-36/h1-26,37-40H,27-30H2,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t37-,38?/m0/s1
InChIKeyYMXXDOXOISRWIH-AIQPRDSRSA-N
XLogP6.35
TPSA186.42 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.00
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
(2R)-2-(phenylmethoxycarbonylamino)-3-(pyridin-4-ylmethylsulfanyl)propanoic acid
CID 71389639
(2R)-2-(phenylmethoxycarbonylamino)-3-pyridin-4-ylpropanoic acid
CID 91872585
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532
benzyl N-[cyano(pyridin-4-yl)methyl]carbamate
CID 133060919
benzyl N-[4-oxo-4-[[phenyl(pyridin-4-yl)methyl]amino]butyl]carbamate
CID 44765105
benzyl N-[(2R)-3-benzylsulfanyl-1-hydrazinyl-1-oxopropan-2-yl]carbamate
CID 90470498
benzyl N-[(2S)-1-(benzhydrylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 18667067
benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]disulfanyl]propanoate
CID 177297165
ethyl 2-(phenylmethoxycarbonylamino)-3-phenylsulfanylpropanoate
CID 57360885
pyridin-4-ylmethyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 90470317
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate (CID 54516732) is benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate is O=C(NC(CSSC[C@H](NC(=O)OCc1ccccc1)C(=O)NC(c1ccncc1)c1ccncc1)C(=O)NC(c1ccncc1)c1ccncc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
The InChIKey is YMXXDOXOISRWIH-AIQPRDSRSA-N. The full InChI is InChI=1S/C44H42N8O6S2/c53-41(51-39(33-11-19-45-20-12-33)34-13-21-46-22-14-34)37(49-43(55)57-27-31-7-3-1-4-8-31)29-59-60-30-38(50-44(56)58-28-32-9-5-2-6-10-32)42(54)52-40(35-15-23-47-24-16-35)36-17-25-48-26-18-36/h1-26,37-40H,27-30H2,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t37-,38?/m0/s1.
What are the key properties of benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate?
benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate has a molecular weight of 843.00 g/mol, XLogP of 6.35, 19 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(dipyridin-4-ylmethylamino)-3-[[(2R)-3-(dipyridin-4-ylmethylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 54516732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).