(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-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide — IUPAC name, SMILES, InChIKey & properties

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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-(3-methyl-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-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide (PubChem CID 158024344) has the molecular formula C58H67FN8O12 and a molecular weight of 1087.22 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-(3-methyl-2,5-dioxopyrrol-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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide
PubChem CID	158024344
Molecular Formula	C58H67FN8O12
Molecular Weight	1087.22 g/mol
Exact Mass	1086.49
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-(3-methyl-2,5-dioxopyrrol-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@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)C=C(C)C1=O)Cc1ccccc1)CC3
InChI	InChI=1S/C58H67FN8O12/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/h5,7-8,13-14,23,26-27,35,42-43,78H,4,6,9-12,15-22,24-25,28-31,60H2,1-3H3,(H,61,70)(H,62,74)(H,63,71)(H,64,72)/t35-,42+,43+,58+/m1/s1
InChIKey	FKHGICNRAQZLRO-GATSXTMHSA-N
XLogP	3.52
TPSA	295.36 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	26
Heavy Atoms	79
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1087.22
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Analyze (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-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide with MolForge

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Related Compounds

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-(3-methyl-2,5-dioxopyrrol-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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide (CID 158024344) 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-(3-methyl-2,5-dioxopyrrol-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-(3-methyl-2,5-dioxopyrrol-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-(3-methyl-2,5-dioxopyrrol-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@@H](CC(=O)CNC(=O)CCC(=O)[C@H](CCCCN)NC(=O)CCCCCN1C(=O)C=C(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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide?

The InChIKey is FKHGICNRAQZLRO-GATSXTMHSA-N. The full InChI is InChI=1S/C58H67FN8O12/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/h5,7-8,13-14,23,26-27,35,42-43,78H,4,6,9-12,15-22,24-25,28-31,60H2,1-3H3,(H,61,70)(H,62,74)(H,63,71)(H,64,72)/t35-,42+,43+,58+/m1/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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide?

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-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxononanamide is sourced from PubChem (CID 158024344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).