(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane

C48H64FN7O16S5 — CID 159053605

IUPAC(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-c3cccc4[nH]nc(NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c34)cc2)c1.S.S.S.S.S
InChIInChI=1S/C48H54FN7O16.5H2S/c1-24-5-14-33(49)28(19-24)22-39(60)51-29-10-6-25(7-11-29)32-3-2-4-35-42(32)43(56-55-35)54-40(61)23-34(50)44(64)53-37(48(71)72)16-13-31(58)20-26(45(65)66)8-17-38(59)52-36(47(69)70)15-12-30(57)21-27(46(67)68)9-18-41(62)63;;;;;/h2-7,10-11,14,19,26-27,34,36-37H,8-9,12-13,15-18,20-23,50H2,1H3,(H,51,60)(H,52,59)(H,53,64)(H,62,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,54,55,56,61);5*1H2/t26-,27-,34+,36+,37+;;;;;/m1...../s1
InChIKeyJXOWCPBFWSTFRF-JAZCXKFJSA-N
MW1174.41 g/mol
LogP3.74
Rot. Bonds30

About (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane

(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane (PubChem CID 159053605) has the molecular formula C48H64FN7O16S5 and a molecular weight of 1174.41 g/mol. Its IUPAC name is (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane.

Molecular Properties

Compound Name(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane
PubChem CID159053605
Molecular FormulaC48H64FN7O16S5
Molecular Weight1174.41 g/mol
Exact Mass1173.30
IUPAC Name(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane
SMILESCc1ccc(F)c(CC(=O)Nc2ccc(-c3cccc4[nH]nc(NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c34)cc2)c1.S.S.S.S.S
InChIInChI=1S/C48H54FN7O16.5H2S/c1-24-5-14-33(49)28(19-24)22-39(60)51-29-10-6-25(7-11-29)32-3-2-4-35-42(32)43(56-55-35)54-40(61)23-34(50)44(64)53-37(48(71)72)16-13-31(58)20-26(45(65)66)8-17-38(59)52-36(47(69)70)15-12-30(57)21-27(46(67)68)9-18-41(62)63;;;;;/h2-7,10-11,14,19,26-27,34,36-37H,8-9,12-13,15-18,20-23,50H2,1H3,(H,51,60)(H,52,59)(H,53,64)(H,62,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,54,55,56,61);5*1H2/t26-,27-,34+,36+,37+;;;;;/m1...../s1
InChIKeyJXOWCPBFWSTFRF-JAZCXKFJSA-N
XLogP3.74
TPSA391.74 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001174.41
LogP ≤ 53.74
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane with MolForge

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Related Compounds

(2R,7S)-7-[[(4R,7S)-7-amino-4-carboxy-9-[[7-[4-[4-[3-(2-fluoro-5-methylphenyl)-2-oxopropyl]phenyl]-2H-indazol-3-yl]-6-oxoheptyl]amino]-6,9-dioxononanoyl]amino]-2-[3-[[(1S)-1,3-dicarboxypropyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 158912014
(2S)-2-amino-4-[3-amino-4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]indazol-1-yl]-4-oxobutanoic acid
CID 157359086
(2S)-5-amino-2-[4-[[8-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-8-oxooctanoyl]amino]butanoylamino]-5-oxopentanoic acid
CID 146335567
(2S)-2-amino-4-[[6-[3-amino-4-[4-[(2-fluoro-5-methylphenyl)carbamoylamino]phenyl]indazol-1-yl]-6-hydroxyhexyl]amino]-4-oxobutanoic acid
CID 139514364
(2S)-2-[[(4S)-4-[[(4S)-4-[[(4S)-4-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 87874231
2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-(2-fluorophenyl)pentanoic acid
CID 155171198
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 11535013
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22706559
2-[3-[(1-carboxy-4-oxopentyl)amino]-3-oxopropyl]-4-oxotricosanedioic acid
CID 164977488
(2R)-2-[3-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 89470049
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoic acid
CID 18248649
(2S)-2-[(4-amino-4-carboxybutanoyl)amino]pentanedioic acid
CID 87289628

Frequently Asked Questions

What is the IUPAC name of (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane?
The IUPAC name of (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane (CID 159053605) is (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane.
What is the SMILES notation for (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane?
The canonical SMILES for (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane is Cc1ccc(F)c(CC(=O)Nc2ccc(-c3cccc4[nH]nc(NC(=O)C[C@H](N)C(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)C[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)c34)cc2)c1.S.S.S.S.S.
What is the InChIKey of (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane?
The InChIKey is JXOWCPBFWSTFRF-JAZCXKFJSA-N. The full InChI is InChI=1S/C48H54FN7O16.5H2S/c1-24-5-14-33(49)28(19-24)22-39(60)51-29-10-6-25(7-11-29)32-3-2-4-35-42(32)43(56-55-35)54-40(61)23-34(50)44(64)53-37(48(71)72)16-13-31(58)20-26(45(65)66)8-17-38(59)52-36(47(69)70)15-12-30(57)21-27(46(67)68)9-18-41(62)63;;;;;/h2-7,10-11,14,19,26-27,34,36-37H,8-9,12-13,15-18,20-23,50H2,1H3,(H,51,60)(H,52,59)(H,53,64)(H,62,63)(H,65,66)(H,67,68)(H,69,70)(H,71,72)(H2,54,55,56,61);5*1H2/t26-,27-,34+,36+,37+;;;;;/m1...../s1.
What are the key properties of (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane?
(3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane has a molecular weight of 1174.41 g/mol, XLogP of 3.74, 30 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,8S)-8-[[(4R,9S)-9-[[(2S)-2-amino-4-[[4-[4-[[2-(2-fluoro-5-methylphenyl)acetyl]amino]phenyl]-1H-indazol-3-yl]amino]-4-oxobutanoyl]amino]-4,9-dicarboxy-6-oxononanoyl]amino]-5-oxooctane-1,3,8-tricarboxylic acid;sulfane is sourced from PubChem (CID 159053605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).