thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate

C30H33N3O4S2 — CID 11856859

IUPACthiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@H](CNC[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)Cc1ccccc1)OCc1cccs1
InChIInChI=1S/C30H33N3O4S2/c34-29(36-21-27-13-7-15-38-27)32-25(17-23-9-3-1-4-10-23)19-31-20-26(18-24-11-5-2-6-12-24)33-30(35)37-22-28-14-8-16-39-28/h1-16,25-26,31H,17-22H2,(H,32,34)(H,33,35)/t25-,26-/m0/s1
InChIKeyPVSRGDPUXCNTTD-UIOOFZCWSA-N
MW563.75 g/mol
LogP5.77
Rot. Bonds14

About thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate

thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate (PubChem CID 11856859) has the molecular formula C30H33N3O4S2 and a molecular weight of 563.75 g/mol. Its IUPAC name is thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Namethiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate
PubChem CID11856859
Molecular FormulaC30H33N3O4S2
Molecular Weight563.75 g/mol
Exact Mass563.19
IUPAC Namethiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate
SMILESO=C(N[C@H](CNC[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)Cc1ccccc1)OCc1cccs1
InChIInChI=1S/C30H33N3O4S2/c34-29(36-21-27-13-7-15-38-27)32-25(17-23-9-3-1-4-10-23)19-31-20-26(18-24-11-5-2-6-12-24)33-30(35)37-22-28-14-8-16-39-28/h1-16,25-26,31H,17-22H2,(H,32,34)(H,33,35)/t25-,26-/m0/s1
InChIKeyPVSRGDPUXCNTTD-UIOOFZCWSA-N
XLogP5.77
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.75
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
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
benzyl N-[1-(2-aminoethylamino)-3-(4-ethoxyphenyl)propan-2-yl]carbamate
CID 19030069
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
benzyl N-[(2S)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]carbamate
CID 18111263
(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propane-1-sulfonic acid
CID 98005835
benzyl N-[1-(benzylamino)-3-hydroxypropan-2-yl]carbamate
CID 10380925
3-oxo-3-(thiophen-2-ylmethoxy)-2-(thiophen-2-ylmethyl)propanoic acid
CID 175411942
(2-methyl-1,3-thiazol-5-yl)methyl N-(5-amino-1,6-diphenylhexan-2-yl)carbamate
CID 123314403
benzyl N-[(2S)-1-chlorosulfonyl-3-phenylpropan-2-yl]carbamate
CID 11337603

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate?
The IUPAC name of thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate (CID 11856859) is thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate?
The canonical SMILES for thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate is O=C(N[C@H](CNC[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)Cc1ccccc1)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate?
The InChIKey is PVSRGDPUXCNTTD-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H33N3O4S2/c34-29(36-21-27-13-7-15-38-27)32-25(17-23-9-3-1-4-10-23)19-31-20-26(18-24-11-5-2-6-12-24)33-30(35)37-22-28-14-8-16-39-28/h1-16,25-26,31H,17-22H2,(H,32,34)(H,33,35)/t25-,26-/m0/s1.
What are the key properties of thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate?
thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate has a molecular weight of 563.75 g/mol, XLogP of 5.77, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl N-[(2S)-1-phenyl-3-[[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 11856859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).