methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate

C35H43N5O6S2 — CID 66639827

IUPACmethyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C35H43N5O6S2/c1-44-33(41)15-9-4-10-16-40(21-29(17-27-11-5-2-6-12-27)38-34(42)45-23-31-19-36-25-47-31)22-30(18-28-13-7-3-8-14-28)39-35(43)46-24-32-20-37-26-48-32/h2-3,5-8,11-14,19-20,25-26,29-30H,4,9-10,15-18,21-24H2,1H3,(H,38,42)(H,39,43)/t29-,30-/m1/s1
InChIKeyWNNKIBGWRIKSHZ-LOYHVIPDSA-N
MW693.89 g/mol
LogP6.01
Rot. Bonds20

About methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate

methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate (PubChem CID 66639827) has the molecular formula C35H43N5O6S2 and a molecular weight of 693.89 g/mol. Its IUPAC name is methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate
PubChem CID66639827
Molecular FormulaC35H43N5O6S2
Molecular Weight693.89 g/mol
Exact Mass693.27
IUPAC Namemethyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1
InChIInChI=1S/C35H43N5O6S2/c1-44-33(41)15-9-4-10-16-40(21-29(17-27-11-5-2-6-12-27)38-34(42)45-23-31-19-36-25-47-31)22-30(18-28-13-7-3-8-14-28)39-35(43)46-24-32-20-37-26-48-32/h2-3,5-8,11-14,19-20,25-26,29-30H,4,9-10,15-18,21-24H2,1H3,(H,38,42)(H,39,43)/t29-,30-/m1/s1
InChIKeyWNNKIBGWRIKSHZ-LOYHVIPDSA-N
XLogP6.01
TPSA131.98 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.89
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 11853693
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
1,3-thiazol-5-ylmethyl N-[1-[ethyl-[(2R)-3-(4-phenylmethoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 66639790
methyl N-[(2S)-1-[3-methylbutyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639713
1,3-thiazol-5-ylmethyl N-[(2S)-1-[(3-methoxyphenyl)methyl-[(2R)-3-phenyl-2-(1,3-thiazol-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 46883343
1,3-thiazol-5-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-(4-methoxyphenyl)-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-(4-methoxyphenyl)propan-2-yl]carbamate
CID 11854467
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
methyl N-[(2S)-1-[2-methylpropyl-[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639729
1,3-thiazol-5-ylmethyl N-[(2R,3R,5R)-5-acetamido-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
CID 124562642
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-(2,3-dihydro-1,3-thiazol-5-ylmethoxycarbonylamino)-1,6-diphenylhexan-2-yl]carbamate
CID 163443172
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-[[methyl(1,3-thiazol-5-ylmethyl)carbamoyl]amino]butanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 59721345
methyl N-[(2S)-1-phenyl-3-[[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]-N-(1,3-thiazol-5-yl)carbamate
CID 66639928

Frequently Asked Questions

What is the IUPAC name of methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate?
The IUPAC name of methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate (CID 66639827) is methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate?
The canonical SMILES for methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate is COC(=O)CCCCCN(C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1)C[C@@H](Cc1ccccc1)NC(=O)OCc1cncs1.
What is the InChIKey of methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate?
The InChIKey is WNNKIBGWRIKSHZ-LOYHVIPDSA-N. The full InChI is InChI=1S/C35H43N5O6S2/c1-44-33(41)15-9-4-10-16-40(21-29(17-27-11-5-2-6-12-27)38-34(42)45-23-31-19-36-25-47-31)22-30(18-28-13-7-3-8-14-28)39-35(43)46-24-32-20-37-26-48-32/h2-3,5-8,11-14,19-20,25-26,29-30H,4,9-10,15-18,21-24H2,1H3,(H,38,42)(H,39,43)/t29-,30-/m1/s1.
What are the key properties of methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate?
methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate has a molecular weight of 693.89 g/mol, XLogP of 6.01, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[bis[(2R)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]hexanoate is sourced from PubChem (CID 66639827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).