(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid

C121H136F2N14O30 — CID 161008878

About (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid

(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid (PubChem CID 161008878) has the molecular formula C121H136F2N14O30 and a molecular weight of 2304.48 g/mol. Its IUPAC name is (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid
• PubChem CID: 161008878
• Molecular Formula: C121H136F2N14O30
• Molecular Weight: 2304.48 g/mol
• Exact Mass: 2302.95
• IUPAC Name: (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=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)[C@H](CC(=O)O)NC(=O)CCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3
• InChI: InChI=1S/C61H70FN7O15.C60H66FN7O15/c1-4-61(83)43-26-48-55-41(31-69(48)59(81)42(43)32-84-60(61)82)54-45(20-19-40-34(3)44(62)27-46(66-55)53(40)54)67-57(79)47(28-52(76)77)65-50(74)17-11-10-16-38(71)29-64-56(78)36(24-35-13-7-5-8-14-35)25-39(72)30-63-49(73)21-18-37(70)15-9-6-12-22-68-51(75)23-33(2)58(68)80;1-3-60(82)42-26-47-55-40(31-68(47)58(80)41(42)32-83-59(60)81)54-44(19-18-39-33(2)43(61)27-45(65-55)53(39)54)66-57(79)46(28-52(76)77)64-49(73)16-10-9-15-37(70)29-63-56(78)35(24-34-12-6-4-7-13-34)25-38(71)30-62-48(72)20-17-36(69)14-8-5-11-23-67-50(74)21-22-51(67)75/h5,7-8,13-14,26-27,33,36,45,47,83H,4,6,9-12,15-25,28-32H2,1-3H3,(H,63,73)(H,64,78)(H,65,74)(H,67,79)(H,76,77);4,6-7,12-13,21-22,26-27,35,44,46,82H,3,5,8-11,14-20,23-25,28-32H2,1-2H3,(H,62,72)(H,63,78)(H,64,73)(H,66,79)(H,76,77)/t33?,36-,45+,47+,61+;35-,44+,46+,60+/m11/s1
• InChIKey: TWWHBPXLJCJLBL-GRBZNALFSA-N
• XLogP: 7.68
• TPSA: 647.42 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 58
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2304.48
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

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 (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid?

The IUPAC name of (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid (CID 161008878) is (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid.

What is the SMILES notation for (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid?

The canonical SMILES for (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)CCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=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)[C@H](CC(=O)O)NC(=O)CCCCC(=O)CNC(=O)[C@@H](CC(=O)CNC(=O)CCC(=O)CCCCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.

What is the InChIKey of (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid?

The InChIKey is TWWHBPXLJCJLBL-GRBZNALFSA-N. The full InChI is InChI=1S/C61H70FN7O15.C60H66FN7O15/c1-4-61(83)43-26-48-55-41(31-69(48)59(81)42(43)32-84-60(61)82)54-45(20-19-40-34(3)44(62)27-46(66-55)53(40)54)67-57(79)47(28-52(76)77)65-50(74)17-11-10-16-38(71)29-64-56(78)36(24-35-13-7-5-8-14-35)25-39(72)30-63-49(73)21-18-37(70)15-9-6-12-22-68-51(75)23-33(2)58(68)80;1-3-60(82)42-26-47-55-40(31-68(47)58(80)41(42)32-83-59(60)81)54-44(19-18-39-33(2)43(61)27-45(65-55)53(39)54)66-57(79)46(28-52(76)77)64-49(73)16-10-9-15-37(70)29-63-56(78)35(24-34-12-6-4-7-13-34)25-38(71)30-62-48(72)20-17-36(69)14-8-5-11-23-67-50(74)21-22-51(67)75/h5,7-8,13-14,26-27,33,36,45,47,83H,4,6,9-12,15-25,28-32H2,1-3H3,(H,63,73)(H,64,78)(H,65,74)(H,67,79)(H,76,77);4,6-7,12-13,21-22,26-27,35,44,46,82H,3,5,8-11,14-20,23-25,28-32H2,1-2H3,(H,62,72)(H,63,78)(H,64,73)(H,66,79)(H,76,77)/t33?,36-,45+,47+,61+;35-,44+,46+,60+/m11/s1.

What are the key properties of (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid?

(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid has a molecular weight of 2304.48 g/mol, XLogP of 7.68, 58 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(2,5-dioxopyrrol-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid;(3S)-3-[[7-[[(2R)-2-benzyl-5-[[9-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxononanoyl]amino]-4-oxopentanoyl]amino]-6-oxoheptanoyl]amino]-4-[[(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]-4-oxobutanoic acid is sourced from PubChem (CID 161008878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).