3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C37H45N5O4 — CID 70319842

About 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 70319842) has the molecular formula C37H45N5O4 and a molecular weight of 623.80 g/mol. Its IUPAC name is 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• PubChem CID: 70319842
• Molecular Formula: C37H45N5O4
• Molecular Weight: 623.80 g/mol
• Exact Mass: 623.35
• IUPAC Name: 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
• SMILES: C=C(NCC1CC1)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N2CCCOC2=O)c1
• InChI: InChI=1S/C37H45N5O4/c1-25(38-23-29-15-16-29)26(2)39-24-33(19-28-11-6-4-7-12-28)41-36(44)32-20-31(21-34(22-32)42-17-10-18-46-37(42)45)35(43)40-27(3)30-13-8-5-9-14-30/h4-9,11-14,20-22,26-27,29,33,38-39H,1,10,15-19,23-24H2,2-3H3,(H,40,43)(H,41,44)/t26-,27+,33-/m0/s1
• InChIKey: WDICLINDKIUPHE-VCQOIINCSA-N
• XLogP: 5.36
• TPSA: 111.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.80
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 70319842) is 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is C=C(NCC1CC1)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N2CCCOC2=O)c1.

What is the InChIKey of 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

The InChIKey is WDICLINDKIUPHE-VCQOIINCSA-N. The full InChI is InChI=1S/C37H45N5O4/c1-25(38-23-29-15-16-29)26(2)39-24-33(19-28-11-6-4-7-12-28)41-36(44)32-20-31(21-34(22-32)42-17-10-18-46-37(42)45)35(43)40-27(3)30-13-8-5-9-14-30/h4-9,11-14,20-22,26-27,29,33,38-39H,1,10,15-19,23-24H2,2-3H3,(H,40,43)(H,41,44)/t26-,27+,33-/m0/s1.

What are the key properties of 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?

3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 623.80 g/mol, XLogP of 5.36, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[(2S)-1-[[(2S)-3-(cyclopropylmethylamino)but-3-en-2-yl]amino]-3-phenylpropan-2-yl]-5-(2-oxo-1,3-oxazinan-3-yl)-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 70319842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).