(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid

(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid (PubChem CID 157318612) has the molecular formula C48H52FN7O14 and a molecular weight of 969.98 g/mol. Its IUPAC name is (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid.

Molecular Properties

Compound Name	(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid
PubChem CID	157318612
Molecular Formula	C48H52FN7O14
Molecular Weight	969.98 g/mol
Exact Mass	969.36
IUPAC Name	(3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid
SMILES	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3
InChI	InChI=1S/C48H52FN7O14/c1-3-48(69)29-17-34-45-27(22-56(34)46(67)28(29)23-70-47(48)68)44-31(10-9-26-24(2)30(49)18-33(54-45)43(26)44)52-39(62)21-51-36(59)12-8-25(57)20-50-37(60)13-11-35(58)32(19-42(65)66)53-38(61)7-5-4-6-16-55-40(63)14-15-41(55)64/h14-15,17-18,31-32,69H,3-13,16,19-23H2,1-2H3,(H,50,60)(H,51,59)(H,52,62)(H,53,61)(H,65,66)/t31?,32-,48-/m0/s1
InChIKey	SVWBGZHGVKQPPR-GDCHJFNYSA-N
XLogP	1.01
TPSA	306.64 Å²
H-Bond Donors	6
H-Bond Acceptors	15
Rotatable Bonds	22
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	969.98
LogP ≤ 5	1.01
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 (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid?

The IUPAC name of (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid (CID 157318612) is (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid.

What is the SMILES notation for (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid?

The canonical SMILES for (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc(F)c(C)c3c1c2C(NC(=O)CNC(=O)CCC(=O)CNC(=O)CCC(=O)[C@H](CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)CC3.

What is the InChIKey of (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid?

The InChIKey is SVWBGZHGVKQPPR-GDCHJFNYSA-N. The full InChI is InChI=1S/C48H52FN7O14/c1-3-48(69)29-17-34-45-27(22-56(34)46(67)28(29)23-70-47(48)68)44-31(10-9-26-24(2)30(49)18-33(54-45)43(26)44)52-39(62)21-51-36(59)12-8-25(57)20-50-37(60)13-11-35(58)32(19-42(65)66)53-38(61)7-5-4-6-16-55-40(63)14-15-41(55)64/h14-15,17-18,31-32,69H,3-13,16,19-23H2,1-2H3,(H,50,60)(H,51,59)(H,52,62)(H,53,61)(H,65,66)/t31?,32-,48-/m0/s1.

What are the key properties of (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid?

Where does this data come from?

All data for (3S)-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-7-[[5-[[2-[[(10S)-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]amino]-4,7-dioxoheptanoic acid is sourced from PubChem (CID 157318612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).