(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide

C44H50FN7O9 — CID 176899542

About (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 176899542) has the molecular formula C44H50FN7O9 and a molecular weight of 839.92 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 176899542
• Molecular Formula: C44H50FN7O9
• Molecular Weight: 839.92 g/mol
• Exact Mass: 839.37
• IUPAC Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CCCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)CC3
• InChI: InChI=1S/C44H50FN7O9/c1-3-44(59)30-16-34-40-28(21-52(34)42(57)29(30)22-61-43(44)58)38-26(12-13-27-24(2)31(45)17-32(51-40)39(27)38)11-7-8-14-60-23-49-36(54)19-48-41(56)33(15-25-9-5-4-6-10-25)50-37(55)20-47-35(53)18-46/h4-6,9-10,16-17,26,33,59H,3,7-8,11-15,18-23,46H2,1-2H3,(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t26?,33-,44-/m0/s1
• InChIKey: HVRGIRKHHUWCBE-VPIKIYQXSA-N
• XLogP: 1.74
• TPSA: 233.07 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	839.92
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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 (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide (CID 176899542) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(CCCCOCNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)CC3.

What is the InChIKey of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is HVRGIRKHHUWCBE-VPIKIYQXSA-N. The full InChI is InChI=1S/C44H50FN7O9/c1-3-44(59)30-16-34-40-28(21-52(34)42(57)29(30)22-61-43(44)58)38-26(12-13-27-24(2)31(45)17-32(51-40)39(27)38)11-7-8-14-60-23-49-36(54)19-48-41(56)33(15-25-9-5-4-6-10-25)50-37(55)20-47-35(53)18-46/h4-6,9-10,16-17,26,33,59H,3,7-8,11-15,18-23,46H2,1-2H3,(H,47,53)(H,48,56)(H,49,54)(H,50,55)/t26?,33-,44-/m0/s1.

What are the key properties of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide?

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 839.92 g/mol, XLogP of 1.74, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[4-[(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]butoxymethylamino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 176899542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).