(4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid

C54H93N7O21S2 — CID 174335678

IUPAC(4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)CN[C@H]1CSSC[C@@H](C(=O)O)NCC1=O)C(=O)O
InChIInChI=1S/C54H93N7O21S2/c62-44(33-58-42-38-83-84-39-43(54(75)76)59-34-45(42)63)40(18-20-52(71)72)60-50(68)37-82-32-29-79-26-23-57-49(67)36-81-31-28-78-25-22-56-48(66)35-80-30-27-77-24-21-55-46(64)19-17-41(53(73)74)61-47(65)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-51(69)70/h40-43,58-59H,1-39H2,(H,55,64)(H,56,66)(H,57,67)(H,60,68)(H,61,65)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t40-,41-,42-,43-/m0/s1
InChIKeyPHSPSNOQDUEELQ-MXGQMUSSSA-N
MW1240.50 g/mol
LogP0.99
Rot. Bonds55

About (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid

(4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid (PubChem CID 174335678) has the molecular formula C54H93N7O21S2 and a molecular weight of 1240.50 g/mol. Its IUPAC name is (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid
PubChem CID174335678
Molecular FormulaC54H93N7O21S2
Molecular Weight1240.50 g/mol
Exact Mass1239.59
IUPAC Name(4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid
SMILESO=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)CN[C@H]1CSSC[C@@H](C(=O)O)NCC1=O)C(=O)O
InChIInChI=1S/C54H93N7O21S2/c62-44(33-58-42-38-83-84-39-43(54(75)76)59-34-45(42)63)40(18-20-52(71)72)60-50(68)37-82-32-29-79-26-23-57-49(67)36-81-31-28-78-25-22-56-48(66)35-80-30-27-77-24-21-55-46(64)19-17-41(53(73)74)61-47(65)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-51(69)70/h40-43,58-59H,1-39H2,(H,55,64)(H,56,66)(H,57,67)(H,60,68)(H,61,65)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t40-,41-,42-,43-/m0/s1
InChIKeyPHSPSNOQDUEELQ-MXGQMUSSSA-N
XLogP0.99
TPSA408.28 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds55
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001240.50
LogP ≤ 50.99
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

18-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-4-[[4-(butylamino)-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 139387423
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(carboxymethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123467079
14-[[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 123378010
18-[[4-[[4-[2-[2-[2-[[4-[(4-amino-1-carboxy-4-oxobutyl)amino]-1-carboxy-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123632372
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 89469941
18-[[(1S)-1-carboxy-4-[2-[2-[2-[[(2S)-4-carboxy-1-iodo-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 147976792
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-(3-methyl-2-oxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 134266684
8-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-8-oxooctanoic acid
CID 123650826
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 135291839

Frequently Asked Questions

What is the IUPAC name of (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid?
The IUPAC name of (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid (CID 174335678) is (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid.
What is the SMILES notation for (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid?
The canonical SMILES for (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid is O=C(O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](CCC(=O)O)C(=O)CN[C@H]1CSSC[C@@H](C(=O)O)NCC1=O)C(=O)O.
What is the InChIKey of (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid?
The InChIKey is PHSPSNOQDUEELQ-MXGQMUSSSA-N. The full InChI is InChI=1S/C54H93N7O21S2/c62-44(33-58-42-38-83-84-39-43(54(75)76)59-34-45(42)63)40(18-20-52(71)72)60-50(68)37-82-32-29-79-26-23-57-49(67)36-81-31-28-78-25-22-56-48(66)35-80-30-27-77-24-21-55-46(64)19-17-41(53(73)74)61-47(65)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-51(69)70/h40-43,58-59H,1-39H2,(H,55,64)(H,56,66)(H,57,67)(H,60,68)(H,61,65)(H,69,70)(H,71,72)(H,73,74)(H,75,76)/t40-,41-,42-,43-/m0/s1.
What are the key properties of (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid?
(4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid has a molecular weight of 1240.50 g/mol, XLogP of 0.99, 55 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8R)-8-[[(3S)-5-carboxy-3-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(17-carboxyheptadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-2-oxopentyl]amino]-7-oxo-1,2,5-dithiazonane-4-carboxylic acid is sourced from PubChem (CID 174335678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).