(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide

C115H134F2N16O24 — CID 160886424

About (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide

(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide (PubChem CID 160886424) has the molecular formula C115H134F2N16O24 and a molecular weight of 2162.42 g/mol. Its IUPAC name is (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide.

Molecular Properties

• Compound Name: (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide
• PubChem CID: 160886424
• Molecular Formula: C115H134F2N16O24
• Molecular Weight: 2162.42 g/mol
• Exact Mass: 2160.97
• IUPAC Name: (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3
• InChI: InChI=1S/C58H69FN8O12.C57H65FN8O12/c1-4-58(78)40-26-45-53-38(30-67(45)56(76)39(40)31-79-57(58)77)52-43(18-17-37-33(3)41(59)27-44(65-53)51(37)52)64-49(72)29-62-54(74)35(24-34-13-7-5-8-14-34)25-36(68)28-61-47(70)20-19-46(69)42(15-10-11-21-60)63-48(71)16-9-6-12-22-66-50(73)23-32(2)55(66)75;1-3-57(77)39-26-44-53-37(30-66(44)55(75)38(39)31-78-56(57)76)52-42(17-16-36-32(2)40(58)27-43(64-53)51(36)52)63-48(71)29-61-54(74)34(24-33-12-6-4-7-13-33)25-35(67)28-60-46(69)19-18-45(68)41(14-9-10-22-59)62-47(70)15-8-5-11-23-65-49(72)20-21-50(65)73/h5,7-8,13-14,26-27,32,35,42-43,78H,4,6,9-12,15-25,28-31,60H2,1-3H3,(H,61,70)(H,62,74)(H,63,71)(H,64,72);4,6-7,12-13,20-21,26-27,34,41-42,77H,3,5,8-11,14-19,22-25,28-31,59H2,1-2H3,(H,60,69)(H,61,74)(H,62,70)(H,63,71)/t32?,35-,42+,43+,58+;34?,41-,42-,57-/m10/s1
• InChIKey: SNRRWCABLFJRNO-OLRFIIJOSA-N
• XLogP: 6.73
• TPSA: 590.72 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2162.42
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide?

The IUPAC name of (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide (CID 160886424) is (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide.

What is the SMILES notation for (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide?

The canonical SMILES for (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3.CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.

What is the InChIKey of (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide?

The InChIKey is SNRRWCABLFJRNO-OLRFIIJOSA-N. The full InChI is InChI=1S/C58H69FN8O12.C57H65FN8O12/c1-4-58(78)40-26-45-53-38(30-67(45)56(76)39(40)31-79-57(58)77)52-43(18-17-37-33(3)41(59)27-44(65-53)51(37)52)64-49(72)29-62-54(74)35(24-34-13-7-5-8-14-34)25-36(68)28-61-47(70)20-19-46(69)42(15-10-11-21-60)63-48(71)16-9-6-12-22-66-50(73)23-32(2)55(66)75;1-3-57(77)39-26-44-53-37(30-66(44)55(75)38(39)31-78-56(57)76)52-42(17-16-36-32(2)40(58)27-43(64-53)51(36)52)63-48(71)29-61-54(74)34(24-33-12-6-4-7-13-33)25-35(67)28-60-46(69)19-18-45(68)41(14-9-10-22-59)62-47(70)15-8-5-11-23-65-49(72)20-21-50(65)73/h5,7-8,13-14,26-27,32,35,42-43,78H,4,6,9-12,15-25,28-31,60H2,1-3H3,(H,61,70)(H,62,74)(H,63,71)(H,64,72);4,6-7,12-13,20-21,26-27,34,41-42,77H,3,5,8-11,14-19,22-25,28-31,59H2,1-2H3,(H,60,69)(H,61,74)(H,62,70)(H,63,71)/t32?,35-,42+,43+,58+;34?,41-,42-,57-/m10/s1.

What are the key properties of (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide?

(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide has a molecular weight of 2162.42 g/mol, XLogP of 6.73, 52 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide;(5S)-9-amino-N-[(4R)-4-benzyl-5-[[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-oxoethyl]amino]-2,5-dioxopentyl]-5-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxononanamide is sourced from PubChem (CID 160886424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).