N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide

N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide (PubChem CID 159499216) has the molecular formula C56H61FN6O12 and a molecular weight of 1029.13 g/mol. Its IUPAC name is N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide.

Molecular Properties

Compound Name	N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
PubChem CID	159499216
Molecular Formula	C56H61FN6O12
Molecular Weight	1029.13 g/mol
Exact Mass	1028.43
IUPAC Name	N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2[C@@H](NC(=O)[C@@H](C)CCC(=O)CNC(=O)C(CC(=O)CNC(=O)CCC(=O)CCCCCN1C(=O)C=CC1=O)Cc1ccccc1)CC3
InChI	InChI=1S/C56H61FN6O12/c1-4-56(74)41-25-45-51-39(29-63(45)54(72)40(41)30-75-55(56)73)50-43(18-17-38-32(3)42(57)26-44(60-51)49(38)50)61-52(70)31(2)14-15-36(65)27-59-53(71)34(23-33-11-7-5-8-12-33)24-37(66)28-58-46(67)19-16-35(64)13-9-6-10-22-62-47(68)20-21-48(62)69/h5,7-8,11-12,20-21,25-26,31,34,43,74H,4,6,9-10,13-19,22-24,27-30H2,1-3H3,(H,58,67)(H,59,71)(H,61,70)/t31-,34?,43-,56-/m0/s1
InChIKey	NWVYRPLIZLODMY-PCDAYPLVSA-N
XLogP	4.50
TPSA	257.31 Å²
H-Bond Donors	4
H-Bond Acceptors	14
Rotatable Bonds	24
Heavy Atoms	75
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1029.13
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Analyze N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide with MolForge

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide (CID 159499216) is N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide.

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

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

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

The InChIKey is NWVYRPLIZLODMY-PCDAYPLVSA-N. The full InChI is InChI=1S/C56H61FN6O12/c1-4-56(74)41-25-45-51-39(29-63(45)54(72)40(41)30-75-55(56)73)50-43(18-17-38-32(3)42(57)26-44(60-51)49(38)50)61-52(70)31(2)14-15-36(65)27-59-53(71)34(23-33-11-7-5-8-12-33)24-37(66)28-58-46(67)19-16-35(64)13-9-6-10-22-62-47(68)20-21-48(62)69/h5,7-8,11-12,20-21,25-26,31,34,43,74H,4,6,9-10,13-19,22-24,27-30H2,1-3H3,(H,58,67)(H,59,71)(H,61,70)/t31-,34?,43-,56-/m0/s1.

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

Where does this data come from?

All data for N-[(4R)-4-benzyl-5-[[(5S)-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]-5-methyl-2,6-dioxohexyl]amino]-2,5-dioxopentyl]-9-(2,5-dioxopyrrol-1-yl)-4-oxononanamide is sourced from PubChem (CID 159499216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).