(4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

C33H45N5O8 — CID 133080208

About (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide

(4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133080208) has the molecular formula C33H45N5O8 and a molecular weight of 639.75 g/mol. Its IUPAC name is (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

• Compound Name: (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• PubChem CID: 133080208
• Molecular Formula: C33H45N5O8
• Molecular Weight: 639.75 g/mol
• Exact Mass: 639.33
• IUPAC Name: (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
• SMILES: COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)c1
• InChI: InChI=1S/C33H45N5O8/c1-19(2)28-32(43)35-20(3)18-46-26-14-7-6-13-24(26)30(41)36-25(17-27(40)37-29(21(4)39)33(44)38-28)31(42)34-15-9-11-22-10-8-12-23(16-22)45-5/h6-8,10,12-14,16,19-21,25,28-29,39H,9,11,15,17-18H2,1-5H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)(H,38,44)/t20-,21+,25-,28+,29-/m0/s1
• InChIKey: AYUHSISSDJFPMD-OBSBBFLUSA-N
• XLogP: 0.84
• TPSA: 184.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.75
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The IUPAC name of (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide (CID 133080208) is (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide.

What is the SMILES notation for (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The canonical SMILES for (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is COc1cccc(CCCNC(=O)[C@@H]2CC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](C)COc3ccccc3C(=O)N2)c1.

What is the InChIKey of (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

The InChIKey is AYUHSISSDJFPMD-OBSBBFLUSA-N. The full InChI is InChI=1S/C33H45N5O8/c1-19(2)28-32(43)35-20(3)18-46-26-14-7-6-13-24(26)30(41)36-25(17-27(40)37-29(21(4)39)33(44)38-28)31(42)34-15-9-11-22-10-8-12-23(16-22)45-5/h6-8,10,12-14,16,19-21,25,28-29,39H,9,11,15,17-18H2,1-5H3,(H,34,42)(H,35,43)(H,36,41)(H,37,40)(H,38,44)/t20-,21+,25-,28+,29-/m0/s1.

What are the key properties of (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide?

(4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 639.75 g/mol, XLogP of 0.84, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[3-(3-methoxyphenyl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133080208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).