1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

C37H49N7O4S — CID 57415391

IUPAC1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnc[nH]2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C37H49N7O4S/c1-25(2)33(43-36(46)44(5)21-32-23-49-35(41-32)26(3)4)34(45)40-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)42-37(47)48-22-31-20-38-24-39-31/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,38,39)(H,40,45)(H,42,47)(H,43,46)/t29-,30-,33+/m1/s1
InChIKeyJVLQVDCETUHZMB-QSCLJHCWSA-N
MW687.91 g/mol
LogP6.20
Rot. Bonds17

About 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate

1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (PubChem CID 57415391) has the molecular formula C37H49N7O4S and a molecular weight of 687.91 g/mol. Its IUPAC name is 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.

Molecular Properties

Compound Name1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
PubChem CID57415391
Molecular FormulaC37H49N7O4S
Molecular Weight687.91 g/mol
Exact Mass687.36
IUPAC Name1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
SMILESCC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnc[nH]2)Cc2ccccc2)C(C)C)cs1
InChIInChI=1S/C37H49N7O4S/c1-25(2)33(43-36(46)44(5)21-32-23-49-35(41-32)26(3)4)34(45)40-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)42-37(47)48-22-31-20-38-24-39-31/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,38,39)(H,40,45)(H,42,47)(H,43,46)/t29-,30-,33+/m1/s1
InChIKeyJVLQVDCETUHZMB-QSCLJHCWSA-N
XLogP6.20
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.91
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The IUPAC name of 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate (CID 57415391) is 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate.
What is the SMILES notation for 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The canonical SMILES for 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@H](CC[C@H](Cc2ccccc2)NC(=O)OCc2cnc[nH]2)Cc2ccccc2)C(C)C)cs1.
What is the InChIKey of 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
The InChIKey is JVLQVDCETUHZMB-QSCLJHCWSA-N. The full InChI is InChI=1S/C37H49N7O4S/c1-25(2)33(43-36(46)44(5)21-32-23-49-35(41-32)26(3)4)34(45)40-29(18-27-12-8-6-9-13-27)16-17-30(19-28-14-10-7-11-15-28)42-37(47)48-22-31-20-38-24-39-31/h6-15,20,23-26,29-30,33H,16-19,21-22H2,1-5H3,(H,38,39)(H,40,45)(H,42,47)(H,43,46)/t29-,30-,33+/m1/s1.
What are the key properties of 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate?
1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate has a molecular weight of 687.91 g/mol, XLogP of 6.20, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-imidazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-3-methyl-2-[[methyl-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate is sourced from PubChem (CID 57415391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).