(2-morpholin-4-yl-1,3-thiazol-4-yl)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

C39H48N6O7S — CID 515789

IUPAC(2-morpholin-4-yl-1,3-thiazol-4-yl)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
SMILESCC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C39H48N6O7S/c1-27(2)35(44-39(49)52-25-32-26-53-37(41-32)45-16-18-50-19-17-45)36(47)43-33(21-29-12-7-4-8-13-29)34(46)22-31(20-28-10-5-3-6-11-28)42-38(48)51-24-30-14-9-15-40-23-30/h3-15,23,26-27,31,33-35,46H,16-22,24-25H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)/t31-,33-,34-,35-/m0/s1
InChIKeyCUIIPLKJCMMEAC-OZFLXDGESA-N
MW744.91 g/mol
LogP4.64
Rot. Bonds17

About (2-morpholin-4-yl-1,3-thiazol-4-yl)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

(2-morpholin-4-yl-1,3-thiazol-4-yl)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 (PubChem CID 515789) has the molecular formula C39H48N6O7S and a molecular weight of 744.91 g/mol. Its IUPAC name is (2-morpholin-4-yl-1,3-thiazol-4-yl)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.

Molecular Properties

Compound Name(2-morpholin-4-yl-1,3-thiazol-4-yl)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
PubChem CID515789
Molecular FormulaC39H48N6O7S
Molecular Weight744.91 g/mol
Exact Mass744.33
IUPAC Name(2-morpholin-4-yl-1,3-thiazol-4-yl)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
SMILESCC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C39H48N6O7S/c1-27(2)35(44-39(49)52-25-32-26-53-37(41-32)45-16-18-50-19-17-45)36(47)43-33(21-29-12-7-4-8-13-29)34(46)22-31(20-28-10-5-3-6-11-28)42-38(48)51-24-30-14-9-15-40-23-30/h3-15,23,26-27,31,33-35,46H,16-22,24-25H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)/t31-,33-,34-,35-/m0/s1
InChIKeyCUIIPLKJCMMEAC-OZFLXDGESA-N
XLogP4.64
TPSA164.24 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.91
LogP ≤ 54.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

methyl N-[(1S)-1-[[(1S,2S,4S)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[2-(3-pyridyl)thiazol-4-yl]methyl]imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 11423090
methyl N-[(2S)-1-[[(2S,3S,5S)-5-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-6-phenyl-1-(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 42626175
(2S)-N-[(2S,3S,4S,5S)-5-[[(2R)-2-[[(2-amino-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 44340321
(2S)-N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[(2R)-3-methyl-2-[[methyl(1,3-thiazol-4-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-ylmethyl)carbamoyl]amino]butanamide
CID 44340323
methyl N-[(1S)-1-[[(1S,2S,4S)-4-[[(2S)-3,3-dimethyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanoyl]amino]-2-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 11422988
methyl N-[(1S)-1-[[(1S,3S,4S)-4-[[(2S)-3,3-dimethyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 42625554
methyl N-[(1S)-1-[[(1R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-[3-[(2-methylthiazol-4-yl)methyl]-2-oxo-imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 42625713
methyl N-[(1S)-1-[[(1S,3S,4S)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[2-(3-pyridyl)thiazol-4-yl]methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 42625950
methyl N-[(1S)-1-[[(1R,3S,4S)-4-[[(2S)-3,3-dimethyl-2-[2-oxo-3-[[2-(3-pyridyl)thiazol-4-yl]methyl]imidazolidin-1-yl]butanoyl]amino]-3-hydroxy-5-phenyl-1-[[4-(2-pyridyl)phenyl]methyl]pentyl]carbamoyl]-2,2-dimethyl-propyl]carbamate
CID 42626027
(S)-pyridin-3-ylmethyl 1-oxo-1-(4-phenylthiazol-2-ylamino)-6-(sulfamoylamino)hexan-2-ylcarbamate
CID 44572348
3-pyridylmethyl N-[(1R,4R)-1-benzyl-4-[[(2S)-2-[[(2-isopropylthiazol-4-yl)methyl-methyl-carbamoyl]amino]-3-methyl-butanoyl]amino]-5-phenyl-pentyl]carbamate
CID 57415260
{(S)-1-[(1S,2R)-1-Benzyl-3-((S)-2-tert-butylcarbamoyl-4-pyridin-3-ylmethyl-piperazin-1-yl)-2-hydroxy-propylcarbamoyl]-2-methyl-propyl}-carbamic acid 2-isopropyl-thiazol-4-ylmethyl ester
CID 471500

Frequently Asked Questions

What is the IUPAC name of (2-morpholin-4-yl-1,3-thiazol-4-yl)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?
The IUPAC name of (2-morpholin-4-yl-1,3-thiazol-4-yl)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 515789) is (2-morpholin-4-yl-1,3-thiazol-4-yl)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.
What is the SMILES notation for (2-morpholin-4-yl-1,3-thiazol-4-yl)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?
The canonical SMILES for (2-morpholin-4-yl-1,3-thiazol-4-yl)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 is CC(C)[C@H](NC(=O)OCc1csc(N2CCOCC2)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of (2-morpholin-4-yl-1,3-thiazol-4-yl)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?
The InChIKey is CUIIPLKJCMMEAC-OZFLXDGESA-N. The full InChI is InChI=1S/C39H48N6O7S/c1-27(2)35(44-39(49)52-25-32-26-53-37(41-32)45-16-18-50-19-17-45)36(47)43-33(21-29-12-7-4-8-13-29)34(46)22-31(20-28-10-5-3-6-11-28)42-38(48)51-24-30-14-9-15-40-23-30/h3-15,23,26-27,31,33-35,46H,16-22,24-25H2,1-2H3,(H,42,48)(H,43,47)(H,44,49)/t31-,33-,34-,35-/m0/s1.
What are the key properties of (2-morpholin-4-yl-1,3-thiazol-4-yl)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?
(2-morpholin-4-yl-1,3-thiazol-4-yl)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 has a molecular weight of 744.91 g/mol, XLogP of 4.64, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2-morpholin-4-yl-1,3-thiazol-4-yl)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 is sourced from PubChem (CID 515789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).