(3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide

C35H40FN5O9 — CID 177091876

About (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide

(3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide (PubChem CID 177091876) has the molecular formula C35H40FN5O9 and a molecular weight of 693.73 g/mol. Its IUPAC name is (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide.

Molecular Properties

• Compound Name: (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide
• PubChem CID: 177091876
• Molecular Formula: C35H40FN5O9
• Molecular Weight: 693.73 g/mol
• Exact Mass: 693.28
• IUPAC Name: (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)[C@H](CO)C(C(N)=O)C(C)C)CC3
• InChI: InChI=1S/C35H40FN5O9/c1-5-35(48)21-8-25-30-18(10-41(25)33(46)20(21)12-50-34(35)47)29-23(7-6-17-16(4)22(36)9-24(40-30)28(17)29)39-26(43)13-49-14-38-32(45)19(11-42)27(15(2)3)31(37)44/h8-9,15,19,23,27,42,48H,5-7,10-14H2,1-4H3,(H2,37,44)(H,38,45)(H,39,43)/t19-,23+,27?,35+/m1/s1
• InChIKey: UBWINEXBBZMSTA-UTTBIACMSA-N
• XLogP: 1.09
• TPSA: 212.17 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.73
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide?

The IUPAC name of (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide (CID 177091876) is (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide.

What is the SMILES notation for (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide?

The canonical SMILES for (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)COCNC(=O)[C@H](CO)C(C(N)=O)C(C)C)CC3.

What is the InChIKey of (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide?

The InChIKey is UBWINEXBBZMSTA-UTTBIACMSA-N. The full InChI is InChI=1S/C35H40FN5O9/c1-5-35(48)21-8-25-30-18(10-41(25)33(46)20(21)12-50-34(35)47)29-23(7-6-17-16(4)22(36)9-24(40-30)28(17)29)39-26(43)13-49-14-38-32(45)19(11-42)27(15(2)3)31(37)44/h8-9,15,19,23,27,42,48H,5-7,10-14H2,1-4H3,(H2,37,44)(H,38,45)(H,39,43)/t19-,23+,27?,35+/m1/s1.

What are the key properties of (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide?

(3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide has a molecular weight of 693.73 g/mol, XLogP of 1.09, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N'-[[2-[[(10S,23S)-10-ethyl-18-fluoro-10-hydroxy-19-methyl-5,9-dioxo-8-oxa-4,15-diazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16,18,20(24)-heptaen-23-yl]amino]-2-oxoethoxy]methyl]-3-(hydroxymethyl)-2-propan-2-ylbutanediamide is sourced from PubChem (CID 177091876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).