(2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide

C41H45FN6O9 — CID 171536001

About (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide

(2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide (PubChem CID 171536001) has the molecular formula C41H45FN6O9 and a molecular weight of 784.84 g/mol. Its IUPAC name is (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide
• PubChem CID: 171536001
• Molecular Formula: C41H45FN6O9
• Molecular Weight: 784.84 g/mol
• Exact Mass: 784.32
• IUPAC Name: (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](COCc1ccccc1)OCNC(=O)[C@H](C)NC(=O)[C@H](C)N)CC3
• InChI: InChI=1S/C41H45FN6O9/c1-5-41(54)27-13-31-35-25(15-48(31)39(52)26(27)17-56-40(41)53)34-29(12-11-24-20(2)28(42)14-30(46-35)33(24)34)47-38(51)32(18-55-16-23-9-7-6-8-10-23)57-19-44-37(50)22(4)45-36(49)21(3)43/h6-10,13-14,21-22,29,32,54H,5,11-12,15-19,43H2,1-4H3,(H,44,50)(H,45,49)(H,47,51)/t21-,22-,29-,32+,41-/m0/s1
• InChIKey: BCYVDFYJDKOXCN-DRMKYCQWSA-N
• XLogP: 2.16
• TPSA: 213.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.84
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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 (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide?

The IUPAC name of (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide (CID 171536001) is (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide.

What is the SMILES notation for (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide?

The canonical SMILES for (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](COCc1ccccc1)OCNC(=O)[C@H](C)NC(=O)[C@H](C)N)CC3.

What is the InChIKey of (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide?

The InChIKey is BCYVDFYJDKOXCN-DRMKYCQWSA-N. The full InChI is InChI=1S/C41H45FN6O9/c1-5-41(54)27-13-31-35-25(15-48(31)39(52)26(27)17-56-40(41)53)34-29(12-11-24-20(2)28(42)14-30(46-35)33(24)34)47-38(51)32(18-55-16-23-9-7-6-8-10-23)57-19-44-37(50)22(4)45-36(49)21(3)43/h6-10,13-14,21-22,29,32,54H,5,11-12,15-19,43H2,1-4H3,(H,44,50)(H,45,49)(H,47,51)/t21-,22-,29-,32+,41-/m0/s1.

What are the key properties of (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide?

(2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide has a molecular weight of 784.84 g/mol, XLogP of 2.16, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]methoxy]-N-[(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]-3-phenylmethoxypropanamide is sourced from PubChem (CID 171536001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).