N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide

N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide (PubChem CID 158410179) has the molecular formula C54H59FN6O12 and a molecular weight of 1003.09 g/mol. Its IUPAC name is N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide.

Molecular Properties

Compound Name	N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide
PubChem CID	158410179
Molecular Formula	C54H59FN6O12
Molecular Weight	1003.09 g/mol
Exact Mass	1002.42
IUPAC Name	N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)CCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3
InChI	InChI=1S/C54H59FN6O12/c1-4-54(72)39-23-43-49-37(27-61(43)52(70)38(39)28-73-53(54)71)48-41(17-16-36-30(3)40(55)24-42(59-49)47(36)48)58-45(66)14-8-12-34(63)25-57-50(68)32(21-31-10-6-5-7-11-31)22-35(64)26-56-44(65)18-15-33(62)13-9-19-60-46(67)20-29(2)51(60)69/h5-7,10-11,23-24,29,32,41,72H,4,8-9,12-22,25-28H2,1-3H3,(H,56,65)(H,57,68)(H,58,66)/t29?,32?,41-,54-/m0/s1
InChIKey	HAOYYFXWRVFOMT-TXWIYOQUSA-N
XLogP	3.95
TPSA	257.31 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	22
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.09
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

The IUPAC name of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide (CID 158410179) is N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide.

What is the SMILES notation for N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

The canonical SMILES for N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)CCCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)CCCN1C(=O)CC(C)C1=O)Cc1ccccc1)CC3.

What is the InChIKey of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

The InChIKey is HAOYYFXWRVFOMT-TXWIYOQUSA-N. The full InChI is InChI=1S/C54H59FN6O12/c1-4-54(72)39-23-43-49-37(27-61(43)52(70)38(39)28-73-53(54)71)48-41(17-16-36-30(3)40(55)24-42(59-49)47(36)48)58-45(66)14-8-12-34(63)25-57-50(68)32(21-31-10-6-5-7-11-31)22-35(64)26-56-44(65)18-15-33(62)13-9-19-60-46(67)20-29(2)51(60)69/h5-7,10-11,23-24,29,32,41,72H,4,8-9,12-22,25-28H2,1-3H3,(H,56,65)(H,57,68)(H,58,66)/t29?,32?,41-,54-/m0/s1.

What are the key properties of N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide?

Where does this data come from?

All data for N-[(4R)-4-benzyl-5-[[6-[[(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]-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-4-oxoheptanamide is sourced from PubChem (CID 158410179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).