N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

C32H40N4O4S — CID 25190491

About N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide

N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (PubChem CID 25190491) has the molecular formula C32H40N4O4S and a molecular weight of 576.76 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

Molecular Properties

• Compound Name: N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• PubChem CID: 25190491
• Molecular Formula: C32H40N4O4S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide
• SMILES: CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCCS2(=O)=O)c1
• InChI: InChI=1S/C32H40N4O4S/c1-2-33-26-19-25(20-27(21-26)36-16-8-9-17-41(36,39)40)32(38)35-30(18-23-10-4-3-5-11-23)31(37)22-34-29-15-14-24-12-6-7-13-28(24)29/h3-7,10-13,19-21,29-31,33-34,37H,2,8-9,14-18,22H2,1H3,(H,35,38)/t29-,30-,31+/m0/s1
• InChIKey: PRQFEELAHDKHBV-RWSKJCERSA-N
• XLogP: 4.03
• TPSA: 110.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The IUPAC name of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide (CID 25190491) is N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide.

What is the SMILES notation for N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The canonical SMILES for N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H]2CCc3ccccc32)cc(N2CCCCS2(=O)=O)c1.

What is the InChIKey of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

The InChIKey is PRQFEELAHDKHBV-RWSKJCERSA-N. The full InChI is InChI=1S/C32H40N4O4S/c1-2-33-26-19-25(20-27(21-26)36-16-8-9-17-41(36,39)40)32(38)35-30(18-23-10-4-3-5-11-23)31(37)22-34-29-15-14-24-12-6-7-13-28(24)29/h3-7,10-13,19-21,29-31,33-34,37H,2,8-9,14-18,22H2,1H3,(H,35,38)/t29-,30-,31+/m0/s1.

What are the key properties of N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide?

N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide has a molecular weight of 576.76 g/mol, XLogP of 4.03, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3R)-4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-3-hydroxy-1-phenylbutan-2-yl]-3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)benzamide is sourced from PubChem (CID 25190491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).