1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate

C32H35N7O4S2 — CID 46883346

IUPAC1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)CN(Cc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIInChI=1S/C32H35N7O4S2/c40-31(42-20-29-16-34-23-45-29)37-26(13-24-7-3-1-4-8-24)17-39(19-28-15-33-22-36-28)18-27(14-25-9-5-2-6-10-25)38-32(41)43-21-30-35-11-12-44-30/h1-12,15-16,22-23,26-27H,13-14,17-21H2,(H,33,36)(H,37,40)(H,38,41)/t26-,27-/m0/s1
InChIKeyGSCQTFZOCSWXSI-SVBPBHIXSA-N
MW645.81 g/mol
LogP5.20
Rot. Bonds16

About 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate

1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 46883346) has the molecular formula C32H35N7O4S2 and a molecular weight of 645.81 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID46883346
Molecular FormulaC32H35N7O4S2
Molecular Weight645.81 g/mol
Exact Mass645.22
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccccc1)CN(Cc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1
InChIInChI=1S/C32H35N7O4S2/c40-31(42-20-29-16-34-23-45-29)37-26(13-24-7-3-1-4-8-24)17-39(19-28-15-33-22-36-28)18-27(14-25-9-5-2-6-10-25)38-32(41)43-21-30-35-11-12-44-30/h1-12,15-16,22-23,26-27H,13-14,17-21H2,(H,33,36)(H,37,40)(H,38,41)/t26-,27-/m0/s1
InChIKeyGSCQTFZOCSWXSI-SVBPBHIXSA-N
XLogP5.20
TPSA134.36 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.81
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (CID 46883346) is 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is O=C(N[C@@H](Cc1ccccc1)CN(Cc1cnc[nH]1)C[C@H](Cc1ccccc1)NC(=O)OCc1nccs1)OCc1cncs1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is GSCQTFZOCSWXSI-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H35N7O4S2/c40-31(42-20-29-16-34-23-45-29)37-26(13-24-7-3-1-4-8-24)17-39(19-28-15-33-22-36-28)18-27(14-25-9-5-2-6-10-25)38-32(41)43-21-30-35-11-12-44-30/h1-12,15-16,22-23,26-27H,13-14,17-21H2,(H,33,36)(H,37,40)(H,38,41)/t26-,27-/m0/s1.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 645.81 g/mol, XLogP of 5.20, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(2S)-1-[1H-imidazol-5-ylmethyl-[(2S)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 46883346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).