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

C32H37N3O4S2 — CID 46883436

IUPACthiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1
InChIInChI=1S/C32H37N3O4S2/c1-2-35(21-27(19-25-11-5-3-6-12-25)33-31(36)38-23-29-15-9-17-40-29)22-28(20-26-13-7-4-8-14-26)34-32(37)39-24-30-16-10-18-41-30/h3-18,27-28H,2,19-24H2,1H3,(H,33,36)(H,34,37)/t27-,28-/m0/s1
InChIKeyUTFRBPAGKUDDNY-NSOVKSMOSA-N
MW591.80 g/mol
LogP6.51
Rot. Bonds15

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

thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (PubChem CID 46883436) has the molecular formula C32H37N3O4S2 and a molecular weight of 591.80 g/mol. Its IUPAC name is thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namethiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
PubChem CID46883436
Molecular FormulaC32H37N3O4S2
Molecular Weight591.80 g/mol
Exact Mass591.22
IUPAC Namethiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
SMILESCCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1
InChIInChI=1S/C32H37N3O4S2/c1-2-35(21-27(19-25-11-5-3-6-12-25)33-31(36)38-23-29-15-9-17-40-29)22-28(20-26-13-7-4-8-14-26)34-32(37)39-24-30-16-10-18-41-30/h3-18,27-28H,2,19-24H2,1H3,(H,33,36)(H,34,37)/t27-,28-/m0/s1
InChIKeyUTFRBPAGKUDDNY-NSOVKSMOSA-N
XLogP6.51
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.80
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate (CID 46883436) is thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is CCN(C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1)C[C@H](Cc1ccccc1)NC(=O)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is UTFRBPAGKUDDNY-NSOVKSMOSA-N. The full InChI is InChI=1S/C32H37N3O4S2/c1-2-35(21-27(19-25-11-5-3-6-12-25)33-31(36)38-23-29-15-9-17-40-29)22-28(20-26-13-7-4-8-14-26)34-32(37)39-24-30-16-10-18-41-30/h3-18,27-28H,2,19-24H2,1H3,(H,33,36)(H,34,37)/t27-,28-/m0/s1.
What are the key properties of thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate?
thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 591.80 g/mol, XLogP of 6.51, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl N-[(2S)-1-[ethyl-[(2S)-3-phenyl-2-(thiophen-2-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 46883436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).