(4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

C30H39N7O5S — CID 138386211

About (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione

(4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (PubChem CID 138386211) has the molecular formula C30H39N7O5S and a molecular weight of 609.75 g/mol. Its IUPAC name is (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

Molecular Properties

• Compound Name: (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• PubChem CID: 138386211
• Molecular Formula: C30H39N7O5S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.27
• IUPAC Name: (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione
• SMILES: CC(C)C[C@H](N)C(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1
• InChI: InChI=1S/C30H39N7O5S/c1-17(2)12-20(31)30(41)37-11-10-32-26(39)22-15-42-28(34-22)21(13-19-8-6-5-7-9-19)33-27(40)23-16-43-29(35-23)25(18(3)4)36-24(38)14-37/h5-9,15-18,20-21,25H,10-14,31H2,1-4H3,(H,32,39)(H,33,40)(H,36,38)/t20-,21-,25-/m0/s1
• InChIKey: KJWSFLJBFKSMQL-WATLYSKOSA-N
• XLogP: 2.60
• TPSA: 172.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The IUPAC name of (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione (CID 138386211) is (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione.

What is the SMILES notation for (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The canonical SMILES for (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is CC(C)C[C@H](N)C(=O)N1CCNC(=O)c2coc(n2)[C@H](Cc2ccccc2)NC(=O)c2csc(n2)[C@H](C(C)C)NC(=O)C1.

What is the InChIKey of (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

The InChIKey is KJWSFLJBFKSMQL-WATLYSKOSA-N. The full InChI is InChI=1S/C30H39N7O5S/c1-17(2)12-20(31)30(41)37-11-10-32-26(39)22-15-42-28(34-22)21(13-19-8-6-5-7-9-19)33-27(40)23-16-43-29(35-23)25(18(3)4)36-24(38)14-37/h5-9,15-18,20-21,25H,10-14,31H2,1-4H3,(H,32,39)(H,33,40)(H,36,38)/t20-,21-,25-/m0/s1.

What are the key properties of (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione?

(4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione has a molecular weight of 609.75 g/mol, XLogP of 2.60, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,17S)-13-[(2S)-2-amino-4-methylpentanoyl]-4-benzyl-17-propan-2-yl-6-oxa-19-thia-3,10,13,16,21,22-hexazatricyclo[16.2.1.15,8]docosa-1(20),5(22),7,18(21)-tetraene-2,9,15-trione is sourced from PubChem (CID 138386211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).