2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

C38H39FN6O8 — CID 167227341

About 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide

2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 167227341) has the molecular formula C38H39FN6O8 and a molecular weight of 726.76 g/mol. Its IUPAC name is 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 167227341
• Molecular Formula: C38H39FN6O8
• Molecular Weight: 726.76 g/mol
• Exact Mass: 726.28
• IUPAC Name: 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)COCNC(=O)CNC(=O)C(N)Cc1ccccc1)CC3
• InChI: InChI=1S/C38H39FN6O8/c1-3-38(51)24-12-29-34-22(15-45(29)36(49)23(24)16-53-37(38)50)33-27(10-9-21-19(2)25(39)13-28(44-34)32(21)33)43-31(47)17-52-18-42-30(46)14-41-35(48)26(40)11-20-7-5-4-6-8-20/h4-8,12-13,26-27,51H,3,9-11,14-18,40H2,1-2H3,(H,41,48)(H,42,46)(H,43,47)/t26?,27?,38-/m0/s1
• InChIKey: QAHXAZCFKVFAPR-XHPJWQJDSA-N
• XLogP: 1.41
• TPSA: 203.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.76
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide (CID 167227341) is 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)COCNC(=O)CNC(=O)C(N)Cc1ccccc1)CC3.

What is the InChIKey of 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is QAHXAZCFKVFAPR-XHPJWQJDSA-N. The full InChI is InChI=1S/C38H39FN6O8/c1-3-38(51)24-12-29-34-22(15-45(29)36(49)23(24)16-53-37(38)50)33-27(10-9-21-19(2)25(39)13-28(44-34)32(21)33)43-31(47)17-52-18-42-30(46)14-41-35(48)26(40)11-20-7-5-4-6-8-20/h4-8,12-13,26-27,51H,3,9-11,14-18,40H2,1-2H3,(H,41,48)(H,42,46)(H,43,47)/t26?,27?,38-/m0/s1.

What are the key properties of 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide?

2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 726.76 g/mol, XLogP of 1.41, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[2-[[2-[[(10S)-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-oxoethoxy]methylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 167227341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).