N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide

C32H41N3O5S — CID 67848590

About N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide

N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide (PubChem CID 67848590) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
• PubChem CID: 67848590
• Molecular Formula: C32H41N3O5S
• Molecular Weight: 579.76 g/mol
• Exact Mass: 579.28
• IUPAC Name: N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide
• SMILES: CC(C)(CC(=O)N[C@H](CSCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1)NC[C@H](O)CO
• InChI: InChI=1S/C32H41N3O5S/c1-32(2,34-18-27(38)20-37)16-30(39)35-29(22-41-21-24-8-4-3-5-9-24)31(40)33-17-23-12-14-25(15-13-23)28-11-7-6-10-26(28)19-36/h3-15,27,29,34,36-38H,16-22H2,1-2H3,(H,33,40)(H,35,39)/t27-,29+/m0/s1
• InChIKey: MTIWFLYOAKLALY-LMSSTIIKSA-N
• XLogP: 2.99
• TPSA: 130.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.76
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide?

The IUPAC name of N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide (CID 67848590) is N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide.

What is the SMILES notation for N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide?

The canonical SMILES for N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide is CC(C)(CC(=O)N[C@H](CSCc1ccccc1)C(=O)NCc1ccc(-c2ccccc2CO)cc1)NC[C@H](O)CO.

What is the InChIKey of N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide?

The InChIKey is MTIWFLYOAKLALY-LMSSTIIKSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-32(2,34-18-27(38)20-37)16-30(39)35-29(22-41-21-24-8-4-3-5-9-24)31(40)33-17-23-12-14-25(15-13-23)28-11-7-6-10-26(28)19-36/h3-15,27,29,34,36-38H,16-22H2,1-2H3,(H,33,40)(H,35,39)/t27-,29+/m0/s1.

What are the key properties of N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide?

N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide has a molecular weight of 579.76 g/mol, XLogP of 2.99, 16 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-benzylsulfanyl-1-[[4-[2-(hydroxymethyl)phenyl]phenyl]methylamino]-1-oxopropan-2-yl]-3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanamide is sourced from PubChem (CID 67848590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).