(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C32H39N5O7 — CID 133078964

About (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133078964) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 g/mol. Its IUPAC name is (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133078964
• Molecular Formula: C32H39N5O7
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O
• InChI: InChI=1S/C32H39N5O7/c1-20(38)29-32(43)37-14-5-9-23(37)19-44-26-11-3-2-10-24(26)30(41)34-25(16-27(39)35-29)31(42)33-17-21-7-4-8-22(15-21)18-36-13-6-12-28(36)40/h2-4,7-8,10-11,15,20,23,25,29,38H,5-6,9,12-14,16-19H2,1H3,(H,33,42)(H,34,41)(H,35,39)/t20-,23-,25+,29+/m1/s1
• InChIKey: LKZDRSSSLWQFFI-FHIHWIAJSA-N
• XLogP: 0.86
• TPSA: 157.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133078964) is (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2cccc(CN3CCCC3=O)c2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O.

What is the InChIKey of (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is LKZDRSSSLWQFFI-FHIHWIAJSA-N. The full InChI is InChI=1S/C32H39N5O7/c1-20(38)29-32(43)37-14-5-9-23(37)19-44-26-11-3-2-10-24(26)30(41)34-25(16-27(39)35-29)31(42)33-17-21-7-4-8-22(15-21)18-36-13-6-12-28(36)40/h2-4,7-8,10-11,15,20,23,25,29,38H,5-6,9,12-14,16-19H2,1H3,(H,33,42)(H,34,41)(H,35,39)/t20-,23-,25+,29+/m1/s1.

What are the key properties of (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?

(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 605.69 g/mol, XLogP of 0.86, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133078964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).