(10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

C32H39N9O5 — CID 155910165

About (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione

(10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (PubChem CID 155910165) has the molecular formula C32H39N9O5 and a molecular weight of 629.72 g/mol. Its IUPAC name is (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

Molecular Properties

• Compound Name: (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
• PubChem CID: 155910165
• Molecular Formula: C32H39N9O5
• Molecular Weight: 629.72 g/mol
• Exact Mass: 629.31
• IUPAC Name: (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione
• SMILES: COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)[C@@H](N)Cc1cnc[nH]1)CCNC2=O
• InChI: InChI=1S/C32H39N9O5/c1-20(2)28-30-38-29(21-7-5-4-6-8-21)39-41(30)13-14-46-26-15-22(9-10-25(26)45-3)31(43)35-11-12-40(18-27(42)37-28)32(44)24(33)16-23-17-34-19-36-23/h4-10,15,17,19-20,24,28H,11-14,16,18,33H2,1-3H3,(H,34,36)(H,35,43)(H,37,42)/t24-,28+/m0/s1
• InChIKey: HBLQFMIWXMJSFU-RBJSKKJNSA-N
• XLogP: 1.71
• TPSA: 182.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.72
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The IUPAC name of (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione (CID 155910165) is (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione.

What is the SMILES notation for (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The canonical SMILES for (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is COc1ccc2cc1OCCn1nc(-c3ccccc3)nc1[C@@H](C(C)C)NC(=O)CN(C(=O)[C@@H](N)Cc1cnc[nH]1)CCNC2=O.

What is the InChIKey of (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

The InChIKey is HBLQFMIWXMJSFU-RBJSKKJNSA-N. The full InChI is InChI=1S/C32H39N9O5/c1-20(2)28-30-38-29(21-7-5-4-6-8-21)39-41(30)13-14-46-26-15-22(9-10-25(26)45-3)31(43)35-11-12-40(18-27(42)37-28)32(44)24(33)16-23-17-34-19-36-23/h4-10,15,17,19-20,24,28H,11-14,16,18,33H2,1-3H3,(H,34,36)(H,35,43)(H,37,42)/t24-,28+/m0/s1.

What are the key properties of (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione?

(10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione has a molecular weight of 629.72 g/mol, XLogP of 1.71, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (10R)-14-[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]-22-methoxy-7-phenyl-10-propan-2-yl-2-oxa-5,6,8,11,14,17-hexazatricyclo[17.3.1.05,9]tricosa-1(22),6,8,19(23),20-pentaene-12,18-dione is sourced from PubChem (CID 155910165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).