1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C37H53N5O5 — CID 69358672

About 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 69358672) has the molecular formula C37H53N5O5 and a molecular weight of 647.86 g/mol. Its IUPAC name is 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 69358672
• Molecular Formula: C37H53N5O5
• Molecular Weight: 647.86 g/mol
• Exact Mass: 647.40
• IUPAC Name: 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
• InChI: InChI=1S/C37H53N5O5/c1-4-18-41(19-5-2)37(47)29-22-28(23-31(24-29)42-20-12-17-34(42)44)36(46)40-32(21-27-13-8-6-9-14-27)33(43)25-38-26(3)35(45)39-30-15-10-7-11-16-30/h6,8-9,13-14,22-24,26,30,32-33,38,43H,4-5,7,10-12,15-21,25H2,1-3H3,(H,39,45)(H,40,46)/t26-,32-,33+/m0/s1
• InChIKey: SIPVIWVJWIGXCK-FRJUPVQCSA-N
• XLogP: 4.20
• TPSA: 131.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.86
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 69358672) is 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1.

What is the InChIKey of 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is SIPVIWVJWIGXCK-FRJUPVQCSA-N. The full InChI is InChI=1S/C37H53N5O5/c1-4-18-41(19-5-2)37(47)29-22-28(23-31(24-29)42-20-12-17-34(42)44)36(46)40-32(21-27-13-8-6-9-14-27)33(43)25-38-26(3)35(45)39-30-15-10-7-11-16-30/h6,8-9,13-14,22-24,26,30,32-33,38,43H,4-5,7,10-12,15-21,25H2,1-3H3,(H,39,45)(H,40,46)/t26-,32-,33+/m0/s1.

What are the key properties of 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 647.86 g/mol, XLogP of 4.20, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3R)-4-[[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 69358672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).