N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide

C32H39N5O7S — CID 71760658

About N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide

N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide (PubChem CID 71760658) has the molecular formula C32H39N5O7S and a molecular weight of 637.76 g/mol. Its IUPAC name is N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide
• PubChem CID: 71760658
• Molecular Formula: C32H39N5O7S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.26
• IUPAC Name: N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C32H39N5O7S/c1-19-15-37(20(2)18-38)32(40)26-14-24(33-30(39)13-23-16-35(5)27-10-8-7-9-25(23)27)11-12-28(26)43-29(19)17-36(6)45(41,42)31-21(3)34-44-22(31)4/h7-12,14,16,19-20,29,38H,13,15,17-18H2,1-6H3,(H,33,39)/t19-,20+,29+/m0/s1
• InChIKey: HACBPHPTJGWAII-HQLBTAIYSA-N
• XLogP: 3.51
• TPSA: 147.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide?

The IUPAC name of N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide (CID 71760658) is N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide.

What is the SMILES notation for N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide?

The canonical SMILES for N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide is Cc1noc(C)c1S(=O)(=O)N(C)C[C@H]1Oc2ccc(NC(=O)Cc3cn(C)c4ccccc34)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide?

The InChIKey is HACBPHPTJGWAII-HQLBTAIYSA-N. The full InChI is InChI=1S/C32H39N5O7S/c1-19-15-37(20(2)18-38)32(40)26-14-24(33-30(39)13-23-16-35(5)27-10-8-7-9-25(23)27)11-12-28(26)43-29(19)17-36(6)45(41,42)31-21(3)34-44-22(31)4/h7-12,14,16,19-20,29,38H,13,15,17-18H2,1-6H3,(H,33,39)/t19-,20+,29+/m0/s1.

What are the key properties of N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide?

N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide has a molecular weight of 637.76 g/mol, XLogP of 3.51, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-2-[[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-2-(1-methylindol-3-yl)acetamide is sourced from PubChem (CID 71760658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).