tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate

C32H37FN4O7 — CID 170039794

About tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate (PubChem CID 170039794) has the molecular formula C32H37FN4O7 and a molecular weight of 608.67 g/mol. Its IUPAC name is tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate
• PubChem CID: 170039794
• Molecular Formula: C32H37FN4O7
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.26
• IUPAC Name: tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate
• SMILES: CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)CC3
• InChI: InChI=1S/C32H37FN4O7/c1-6-32(42)19-11-23-27-17(13-37(23)28(39)18(19)14-43-29(32)40)26-21(35-24(38)9-10-34-30(41)44-31(3,4)5)8-7-16-15(2)20(33)12-22(36-27)25(16)26/h11-12,21,29,40,42H,6-10,13-14H2,1-5H3,(H,34,41)(H,35,38)/t21-,29?,32-/m0/s1
• InChIKey: JCVINBARHQQOEO-MXCGFPCKSA-N
• XLogP: 3.34
• TPSA: 152.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate (CID 170039794) is tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate is CC[C@]1(O)c2cc3n(c(=O)c2COC1O)Cc1c-3nc2cc(F)c(C)c3c2c1[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)CC3.

What is the InChIKey of tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate?

The InChIKey is JCVINBARHQQOEO-MXCGFPCKSA-N. The full InChI is InChI=1S/C32H37FN4O7/c1-6-32(42)19-11-23-27-17(13-37(23)28(39)18(19)14-43-29(32)40)26-21(35-24(38)9-10-34-30(41)44-31(3,4)5)8-7-16-15(2)20(33)12-22(36-27)25(16)26/h11-12,21,29,40,42H,6-10,13-14H2,1-5H3,(H,34,41)(H,35,38)/t21-,29?,32-/m0/s1.

What are the key properties of tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate?

tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate has a molecular weight of 608.67 g/mol, XLogP of 3.34, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[[(10S,23S)-10-ethyl-18-fluoro-9,10-dihydroxy-19-methyl-5-oxo-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]-3-oxopropyl]carbamate is sourced from PubChem (CID 170039794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).