5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C38H43N5O4S — CID 59361154

About 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 59361154) has the molecular formula C38H43N5O4S and a molecular weight of 665.86 g/mol. Its IUPAC name is 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 59361154
• Molecular Formula: C38H43N5O4S
• Molecular Weight: 665.86 g/mol
• Exact Mass: 665.30
• IUPAC Name: 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: CC[C@H](NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C(N)=O)c1)C(=O)NCC1CC1
• InChI: InChI=1S/C38H43N5O4S/c1-3-34(38(47)41-21-25-13-14-25)40-22-31(17-26-15-16-48-23-26)43-37(46)30-19-28(32-11-7-8-12-33(32)35(39)44)18-29(20-30)36(45)42-24(2)27-9-5-4-6-10-27/h4-12,15-16,18-20,23-25,31,34,40H,3,13-14,17,21-22H2,1-2H3,(H2,39,44)(H,41,47)(H,42,45)(H,43,46)/t24-,31+,34+/m1/s1
• InChIKey: IGWDADQJHOUTRZ-KTEOJXSCSA-N
• XLogP: 5.24
• TPSA: 142.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.86
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 59361154) is 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC[C@H](NC[C@H](Cc1ccsc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C(N)=O)c1)C(=O)NCC1CC1.

What is the InChIKey of 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is IGWDADQJHOUTRZ-KTEOJXSCSA-N. The full InChI is InChI=1S/C38H43N5O4S/c1-3-34(38(47)41-21-25-13-14-25)40-22-31(17-26-15-16-48-23-26)43-37(46)30-19-28(32-11-7-8-12-33(32)35(39)44)18-29(20-30)36(45)42-24(2)27-9-5-4-6-10-27/h4-12,15-16,18-20,23-25,31,34,40H,3,13-14,17,21-22H2,1-2H3,(H2,39,44)(H,41,47)(H,42,45)(H,43,46)/t24-,31+,34+/m1/s1.

What are the key properties of 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 665.86 g/mol, XLogP of 5.24, 16 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-carbamoylphenyl)-3-N-[(2S)-1-[[(2S)-1-(cyclopropylmethylamino)-1-oxobutan-2-yl]amino]-3-thiophen-3-ylpropan-2-yl]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 59361154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).