(3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide

C31H34FN5O6 — CID 171446433

About (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide

(3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide (PubChem CID 171446433) has the molecular formula C31H34FN5O6 and a molecular weight of 591.64 g/mol. Its IUPAC name is (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide.

Molecular Properties

• Compound Name: (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide
• PubChem CID: 171446433
• Molecular Formula: C31H34FN5O6
• Molecular Weight: 591.64 g/mol
• Exact Mass: 591.25
• IUPAC Name: (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide
• SMILES: CC[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C[C@H](C)OCNC(=O)CN)CC3
• InChI: InChI=1S/C31H34FN5O6/c1-4-16-18-8-24-29-19(11-37(24)30(40)20(18)12-42-31(16)41)28-22(35-25(38)7-14(2)43-13-34-26(39)10-33)6-5-17-15(3)21(32)9-23(36-29)27(17)28/h8-9,14,16,22H,4-7,10-13,33H2,1-3H3,(H,34,39)(H,35,38)/t14-,16+,22-/m0/s1
• InChIKey: ANXXSHHSLGMHFX-PGKMIFDNSA-N
• XLogP: 2.35
• TPSA: 154.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.64
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide?

The IUPAC name of (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide (CID 171446433) is (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide.

What is the SMILES notation for (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide?

The canonical SMILES for (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide is CC[C@H]1C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)C[C@H](C)OCNC(=O)CN)CC3.

What is the InChIKey of (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide?

The InChIKey is ANXXSHHSLGMHFX-PGKMIFDNSA-N. The full InChI is InChI=1S/C31H34FN5O6/c1-4-16-18-8-24-29-19(11-37(24)30(40)20(18)12-42-31(16)41)28-22(35-25(38)7-14(2)43-13-34-26(39)10-33)6-5-17-15(3)21(32)9-23(36-29)27(17)28/h8-9,14,16,22H,4-7,10-13,33H2,1-3H3,(H,34,39)(H,35,38)/t14-,16+,22-/m0/s1.

What are the key properties of (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide?

(3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide has a molecular weight of 591.64 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2-aminoacetyl)amino]methoxy]-N-[(10R,23S)-10-ethyl-18-fluoro-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]butanamide is sourced from PubChem (CID 171446433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).