pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

C37H46N6O6S — CID 515788

IUPACpyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1csc(N(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C37H46N6O6S/c1-25(2)33(42-37(47)49-23-30-24-50-35(39-30)43(3)4)34(45)41-31(19-27-14-9-6-10-15-27)32(44)20-29(18-26-12-7-5-8-13-26)40-36(46)48-22-28-16-11-17-38-21-28/h5-17,21,24-25,29,31-33,44H,18-20,22-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t29-,31-,32-,33-/m0/s1
InChIKeyDTFGAQCQSIZWSV-BBXFGWPUSA-N
MW702.88 g/mol
LogP4.87
Rot. Bonds17

About pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 515788) has the molecular formula C37H46N6O6S and a molecular weight of 702.88 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
PubChem CID515788
Molecular FormulaC37H46N6O6S
Molecular Weight702.88 g/mol
Exact Mass702.32
IUPAC Namepyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1csc(N(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1
InChIInChI=1S/C37H46N6O6S/c1-25(2)33(42-37(47)49-23-30-24-50-35(39-30)43(3)4)34(45)41-31(19-27-14-9-6-10-15-27)32(44)20-29(18-26-12-7-5-8-13-26)40-36(46)48-22-28-16-11-17-38-21-28/h5-17,21,24-25,29,31-33,44H,18-20,22-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t29-,31-,32-,33-/m0/s1
InChIKeyDTFGAQCQSIZWSV-BBXFGWPUSA-N
XLogP4.87
TPSA155.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500702.88
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate (CID 515788) is pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1csc(N(C)C)n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is DTFGAQCQSIZWSV-BBXFGWPUSA-N. The full InChI is InChI=1S/C37H46N6O6S/c1-25(2)33(42-37(47)49-23-30-24-50-35(39-30)43(3)4)34(45)41-31(19-27-14-9-6-10-15-27)32(44)20-29(18-26-12-7-5-8-13-26)40-36(46)48-22-28-16-11-17-38-21-28/h5-17,21,24-25,29,31-33,44H,18-20,22-23H2,1-4H3,(H,40,46)(H,41,45)(H,42,47)/t29-,31-,32-,33-/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 702.88 g/mol, XLogP of 4.87, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S,4S,5S)-5-[[(2S)-2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methoxycarbonylamino]-3-methylbutanoyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 515788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).