(2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide

C33H38FN7O6 — CID 176855968

About (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide

(2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide (PubChem CID 176855968) has the molecular formula C33H38FN7O6 and a molecular weight of 647.71 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide.

Molecular Properties

• Compound Name: (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide
• PubChem CID: 176855968
• Molecular Formula: C33H38FN7O6
• Molecular Weight: 647.71 g/mol
• Exact Mass: 647.29
• IUPAC Name: (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@@H](C)CCCN=C(N)N)CC3
• InChI: InChI=1S/C33H38FN7O6/c1-4-33(46)20-10-24-28-18(13-41(24)30(44)19(20)14-47-31(33)45)27-22(8-7-17-16(3)21(34)11-23(40-28)26(17)27)39-25(42)12-38-29(43)15(2)6-5-9-37-32(35)36/h10-11,15,22,46H,4-9,12-14H2,1-3H3,(H,38,43)(H,39,42)(H4,35,36,37)/t15-,22-,33-/m0/s1
• InChIKey: YGRHVPBXRKUQOE-HGMQLLMQSA-N
• XLogP: 1.44
• TPSA: 204.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.71
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide?

The IUPAC name of (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide (CID 176855968) is (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide.

What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide?

The canonical SMILES for (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@@H](C)CCCN=C(N)N)CC3.

What is the InChIKey of (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide?

The InChIKey is YGRHVPBXRKUQOE-HGMQLLMQSA-N. The full InChI is InChI=1S/C33H38FN7O6/c1-4-33(46)20-10-24-28-18(13-41(24)30(44)19(20)14-47-31(33)45)27-22(8-7-17-16(3)21(34)11-23(40-28)26(17)27)39-25(42)12-38-29(43)15(2)6-5-9-37-32(35)36/h10-11,15,22,46H,4-9,12-14H2,1-3H3,(H,38,43)(H,39,42)(H4,35,36,37)/t15-,22-,33-/m0/s1.

What are the key properties of (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide?

(2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide has a molecular weight of 647.71 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-(diaminomethylideneamino)-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-oxoethyl]-2-methylpentanamide is sourced from PubChem (CID 176855968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).