methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate

C30H35N5O6S2 — CID 66639923

IUPACmethyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
SMILESCCN(CC(Cc1ccc(O)cc1)N(C(=O)OC)c1cncs1)C[C@H](Cc1ccc(O)cc1)NC(=O)OCc1cncs1
InChIInChI=1S/C30H35N5O6S2/c1-3-34(16-23(12-21-4-8-25(36)9-5-21)33-29(38)41-18-27-14-31-19-42-27)17-24(13-22-6-10-26(37)11-7-22)35(30(39)40-2)28-15-32-20-43-28/h4-11,14-15,19-20,23-24,36-37H,3,12-13,16-18H2,1-2H3,(H,33,38)/t23-,24?/m0/s1
InChIKeyKCBJOKHXXJDPRM-UXMRNZNESA-N
MW625.77 g/mol
LogP5.05
Rot. Bonds14

About methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate

methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (PubChem CID 66639923) has the molecular formula C30H35N5O6S2 and a molecular weight of 625.77 g/mol. Its IUPAC name is methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.

Molecular Properties

Compound Namemethyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
PubChem CID66639923
Molecular FormulaC30H35N5O6S2
Molecular Weight625.77 g/mol
Exact Mass625.20
IUPAC Namemethyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
SMILESCCN(CC(Cc1ccc(O)cc1)N(C(=O)OC)c1cncs1)C[C@H](Cc1ccc(O)cc1)NC(=O)OCc1cncs1
InChIInChI=1S/C30H35N5O6S2/c1-3-34(16-23(12-21-4-8-25(36)9-5-21)33-29(38)41-18-27-14-31-19-42-27)17-24(13-22-6-10-26(37)11-7-22)35(30(39)40-2)28-15-32-20-43-28/h4-11,14-15,19-20,23-24,36-37H,3,12-13,16-18H2,1-2H3,(H,33,38)/t23-,24?/m0/s1
InChIKeyKCBJOKHXXJDPRM-UXMRNZNESA-N
XLogP5.05
TPSA137.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.77
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?
The IUPAC name of methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate (CID 66639923) is methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate.
What is the SMILES notation for methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?
The canonical SMILES for methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is CCN(CC(Cc1ccc(O)cc1)N(C(=O)OC)c1cncs1)C[C@H](Cc1ccc(O)cc1)NC(=O)OCc1cncs1.
What is the InChIKey of methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?
The InChIKey is KCBJOKHXXJDPRM-UXMRNZNESA-N. The full InChI is InChI=1S/C30H35N5O6S2/c1-3-34(16-23(12-21-4-8-25(36)9-5-21)33-29(38)41-18-27-14-31-19-42-27)17-24(13-22-6-10-26(37)11-7-22)35(30(39)40-2)28-15-32-20-43-28/h4-11,14-15,19-20,23-24,36-37H,3,12-13,16-18H2,1-2H3,(H,33,38)/t23-,24?/m0/s1.
What are the key properties of methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate?
methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate has a molecular weight of 625.77 g/mol, XLogP of 5.05, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[ethyl-[(2S)-3-(4-hydroxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-hydroxyphenyl)propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate is sourced from PubChem (CID 66639923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).