2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide

C34H42FN5O7 — CID 174362491

About 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide

2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 174362491) has the molecular formula C34H42FN5O7 and a molecular weight of 651.74 g/mol. Its IUPAC name is 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 174362491
• Molecular Formula: C34H42FN5O7
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.31
• IUPAC Name: 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)[C@H](C)NC(=O)C(N)C(C)C)c(C)c(F)cc3nc2-1
• InChI: InChI=1S/C34H42FN5O7/c1-6-34(45)24-12-27-29-20(14-40(27)32(43)23(24)15-47-33(34)44)11-22-21(18(4)25(35)13-26(22)39-29)9-7-8-10-46-16-37-30(41)19(5)38-31(42)28(36)17(2)3/h11-13,17,19,28,45H,6-10,14-16,36H2,1-5H3,(H,37,41)(H,38,42)/t19-,28?,34-/m0/s1
• InChIKey: VCXAUDDMWYLGDZ-MIRSTACESA-N
• XLogP: 2.43
• TPSA: 174.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 174362491) is 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CCCCOCNC(=O)[C@H](C)NC(=O)C(N)C(C)C)c(C)c(F)cc3nc2-1.

What is the InChIKey of 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is VCXAUDDMWYLGDZ-MIRSTACESA-N. The full InChI is InChI=1S/C34H42FN5O7/c1-6-34(45)24-12-27-29-20(14-40(27)32(43)23(24)15-47-33(34)44)11-22-21(18(4)25(35)13-26(22)39-29)9-7-8-10-46-16-37-30(41)19(5)38-31(42)28(36)17(2)3/h11-13,17,19,28,45H,6-10,14-16,36H2,1-5H3,(H,37,41)(H,38,42)/t19-,28?,34-/m0/s1.

What are the key properties of 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide?

2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 651.74 g/mol, XLogP of 2.43, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(2S)-1-[4-[(19S)-19-ethyl-6-fluoro-19-hydroxy-7-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-8-yl]butoxymethylamino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 174362491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).