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

C45H49FN10O12 — CID 166119395

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

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide (PubChem CID 166119395) has the molecular formula C45H49FN10O12 and a molecular weight of 940.94 g/mol. Its IUPAC name is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide
• PubChem CID: 166119395
• Molecular Formula: C45H49FN10O12
• Molecular Weight: 940.94 g/mol
• Exact Mass: 940.35
• IUPAC Name: (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CONC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)CC3
• InChI: InChI=1S/C45H49FN10O12/c1-3-45(66)27-12-32-41-25(19-56(32)43(64)26(27)20-67-44(45)65)40-29(10-9-24-22(2)28(46)13-30(54-41)39(24)40)52-38(62)21-68-55-37(61)18-50-34(58)15-49-35(59)16-51-42(63)31(11-23-7-5-4-6-8-23)53-36(60)17-48-33(57)14-47/h4-8,12-13,29,31,66H,3,9-11,14-21,47H2,1-2H3,(H,48,57)(H,49,59)(H,50,58)(H,51,63)(H,52,62)(H,53,60)(H,55,61)/t29-,31-,45-/m0/s1
• InChIKey: OTQVJHQMQMBHSB-BSNFEYFXSA-N
• XLogP: -2.17
• TPSA: 320.37 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.94
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The IUPAC name of (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide (CID 166119395) is (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CONC(=O)CNC(=O)CNC(=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-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide?

The InChIKey is OTQVJHQMQMBHSB-BSNFEYFXSA-N. The full InChI is InChI=1S/C45H49FN10O12/c1-3-45(66)27-12-32-41-25(19-56(32)43(64)26(27)20-67-44(45)65)40-29(10-9-24-22(2)28(46)13-30(54-41)39(24)40)52-38(62)21-68-55-37(61)18-50-34(58)15-49-35(59)16-51-42(63)31(11-23-7-5-4-6-8-23)53-36(60)17-48-33(57)14-47/h4-8,12-13,29,31,66H,3,9-11,14-21,47H2,1-2H3,(H,48,57)(H,49,59)(H,50,58)(H,51,63)(H,52,62)(H,53,60)(H,55,61)/t29-,31-,45-/m0/s1.

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

(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide has a molecular weight of 940.94 g/mol, XLogP of -2.17, 18 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-N-[2-[[2-[[2-[[2-[[(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]amino]-2-oxoethoxy]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-phenylpropanamide is sourced from PubChem (CID 166119395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).