methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate

C38H45N5O6 — CID 70057092

IUPACmethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate
SMILESCOC(=O)N(c1cccc(C)n1)[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)C(C)C
InChIInChI=1S/C38H45N5O6/c1-26(2)35(43(38(47)48-4)34-19-11-13-27(3)40-34)36(45)41-31(21-28-14-7-5-8-15-28)23-33(44)32(22-29-16-9-6-10-17-29)42-37(46)49-25-30-18-12-20-39-24-30/h5-20,24,26,31-33,35,44H,21-23,25H2,1-4H3,(H,41,45)(H,42,46)/t31-,32-,33-,35-/m0/s1
InChIKeyPREHBRDAAVAXHZ-TUCRWICHSA-N
MW667.81 g/mol
LogP5.40
Rot. Bonds15

About methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate

methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate (PubChem CID 70057092) has the molecular formula C38H45N5O6 and a molecular weight of 667.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate
PubChem CID70057092
Molecular FormulaC38H45N5O6
Molecular Weight667.81 g/mol
Exact Mass667.34
IUPAC Namemethyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate
SMILESCOC(=O)N(c1cccc(C)n1)[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)C(C)C
InChIInChI=1S/C38H45N5O6/c1-26(2)35(43(38(47)48-4)34-19-11-13-27(3)40-34)36(45)41-31(21-28-14-7-5-8-15-28)23-33(44)32(22-29-16-9-6-10-17-29)42-37(46)49-25-30-18-12-20-39-24-30/h5-20,24,26,31-33,35,44H,21-23,25H2,1-4H3,(H,41,45)(H,42,46)/t31-,32-,33-,35-/m0/s1
InChIKeyPREHBRDAAVAXHZ-TUCRWICHSA-N
XLogP5.40
TPSA142.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.81
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate with MolForge

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Related Compounds

pyridin-3-ylmethyl N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 15234551
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[(3-hydroxy-2-methylbenzoyl)amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57123780
2-methylpropyl N-[(2S,3S,5S)-3-hydroxy-5-(2-methylpropoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate;pyridin-3-ylmethyl carbamate
CID 67725656
pyridin-3-ylmethyl N-[(2S,4S,5S)-4-hydroxy-5-[[(2S)-3-methyl-2-[[methyl-[(6-methyl-3-pyridinyl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 515737
(5-methoxy-3-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515744
methyl N-[(2S)-1-[[(2S,4S,5S)-5-[[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoyl]amino]-4-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 76902533
pyridin-3-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[[(2S,3S)-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]pentanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 18655598
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[(5-amino-2-pyridinyl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 515750
methyl N-[1-[[3,4-dihydroxy-5-[[3-methyl-2-(pyridin-4-ylmethoxycarbonylamino)butanoyl]amino]-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-pyridin-4-ylcarbamate
CID 21148484
benzyl N-[(2S)-1-[[(2S,3S,5S)-3-hydroxy-1,6-diphenyl-5-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 11764867
(6-methyl-2-pyridinyl)methyl N-[(2S)-1-[[(2S,3S,5S)-5-(furan-3-ylmethoxycarbonylamino)-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 515812
benzyl N-[(2S,3S,5S)-5-amino-3-hydroxy-1-[4-(6-methyl-2-pyridinyl)phenyl]-6-phenylhexan-2-yl]carbamate
CID 86726193

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate?
The IUPAC name of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate (CID 70057092) is methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate?
The canonical SMILES for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate is COC(=O)N(c1cccc(C)n1)[C@H](C(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate?
The InChIKey is PREHBRDAAVAXHZ-TUCRWICHSA-N. The full InChI is InChI=1S/C38H45N5O6/c1-26(2)35(43(38(47)48-4)34-19-11-13-27(3)40-34)36(45)41-31(21-28-14-7-5-8-15-28)23-33(44)32(22-29-16-9-6-10-17-29)42-37(46)49-25-30-18-12-20-39-24-30/h5-20,24,26,31-33,35,44H,21-23,25H2,1-4H3,(H,41,45)(H,42,46)/t31-,32-,33-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate?
methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate has a molecular weight of 667.81 g/mol, XLogP of 5.40, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[[(2S,4S,5S)-4-hydroxy-1,6-diphenyl-5-(pyridin-3-ylmethoxycarbonylamino)hexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-(6-methyl-2-pyridinyl)carbamate is sourced from PubChem (CID 70057092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).