N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

C50H56FN9O15 — CID 169192641

About N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide

N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (PubChem CID 169192641) has the molecular formula C50H56FN9O15 and a molecular weight of 1042.04 g/mol. Its IUPAC name is N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
• PubChem CID: 169192641
• Molecular Formula: C50H56FN9O15
• Molecular Weight: 1042.04 g/mol
• Exact Mass: 1041.39
• IUPAC Name: N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C50H56FN9O15/c1-2-50(70)34-20-39-46-31(25-60(39)48(68)33(34)27-75-49(50)69)32(30-19-36(52)35(51)21-37(30)58-46)26-74-28-56-42(63)23-55-47(67)38(18-29-6-4-3-5-7-29)57-43(64)24-54-41(62)22-53-40(61)10-12-71-14-16-73-17-15-72-13-11-59-44(65)8-9-45(59)66/h3-9,19-21,38,70H,2,10-18,22-28,52H2,1H3,(H,53,61)(H,54,62)(H,55,67)(H,56,63)(H,57,64)/t38?,50-/m0/s1
• InChIKey: BRWUCVPMLICNNV-SRUSXFMVSA-N
• XLogP: -1.17
• TPSA: 327.24 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 27
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.04
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide (CID 169192641) is N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(N)cc1c2COCNC(=O)CNC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O.

What is the InChIKey of N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

The InChIKey is BRWUCVPMLICNNV-SRUSXFMVSA-N. The full InChI is InChI=1S/C50H56FN9O15/c1-2-50(70)34-20-39-46-31(25-60(39)48(68)33(34)27-75-49(50)69)32(30-19-36(52)35(51)21-37(30)58-46)26-74-28-56-42(63)23-55-47(67)38(18-29-6-4-3-5-7-29)57-43(64)24-54-41(62)22-53-40(61)10-12-71-14-16-73-17-15-72-13-11-59-44(65)8-9-45(59)66/h3-9,19-21,38,70H,2,10-18,22-28,52H2,1H3,(H,53,61)(H,54,62)(H,55,67)(H,56,63)(H,57,64)/t38?,50-/m0/s1.

What are the key properties of N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide?

N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide has a molecular weight of 1042.04 g/mol, XLogP of -1.17, 27 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(19S)-7-amino-19-ethyl-6-fluoro-19-hydroxy-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-10-yl]methoxymethylamino]-2-oxoethyl]-2-[[2-[[2-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]acetyl]amino]acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 169192641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).