5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid

C30H51N7O14S2 — CID 23590103

IUPAC5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)=O
InChIInChI=1S/C30H51N7O14S2/c1-20(38)21(34-30(51)22(31-2)4-6-25(41)42)3-5-23(39)32-7-13-52-53-14-8-33-24(40)15-36(17-27(45)46)11-9-35(16-26(43)44)10-12-37(18-28(47)48)19-29(49)50/h21-22,31H,3-19H2,1-2H3,(H,32,39)(H,33,40)(H,34,51)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyDSUHSIJFSRXRKD-UHFFFAOYSA-N
MW797.91 g/mol
LogP-2.85
Rot. Bonds33

About 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid

5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 23590103) has the molecular formula C30H51N7O14S2 and a molecular weight of 797.91 g/mol. Its IUPAC name is 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid
PubChem CID23590103
Molecular FormulaC30H51N7O14S2
Molecular Weight797.91 g/mol
Exact Mass797.29
IUPAC Name5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid
SMILESCNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)=O
InChIInChI=1S/C30H51N7O14S2/c1-20(38)21(34-30(51)22(31-2)4-6-25(41)42)3-5-23(39)32-7-13-52-53-14-8-33-24(40)15-36(17-27(45)46)11-9-35(16-26(43)44)10-12-37(18-28(47)48)19-29(49)50/h21-22,31H,3-19H2,1-2H3,(H,32,39)(H,33,40)(H,34,51)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyDSUHSIJFSRXRKD-UHFFFAOYSA-N
XLogP-2.85
TPSA312.62 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds33
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.91
LogP ≤ 5-2.85
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid with MolForge

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Related Compounds

2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-[[2-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]-(oxidomethyl)amino]ethyl]amino]acetate;formaldehyde
CID 91497091
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
CID 177468139
2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid
CID 163550021
(2S)-2-[[(1S)-4-[2-[[(4R)-4-[[2-[[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]ethylamino]-1-carboxy-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 89007077
16-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-(methylamino)butanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-16-oxohexadecanoic acid
CID 89367881
2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 23590090
gadolinium(3+);2-[4,7,10-tris(carboxylatomethyl)-6-[[4-[2-[2-[[4-[[4-carboxy-2-(methylamino)butanoyl]amino]-5-oxohexanoyl]amino]ethyldisulfanyl]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 158570029
N-(2,6-dioxoheptan-3-yl)-4-[[2-[[2-(methylamino)-5-oxohexanoyl]amino]-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415565
N-(2,6-dioxoheptan-3-yl)-4-[[2-(methylamino)-5-oxohexanoyl]amino]-6-oxoheptanamide
CID 170415474
18-[2-[2-[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]ethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 89367851
3-[2-[carboxymethyl-[2-[2-[2-[2-(methylamino)ethylsulfanyl]cyclobutyl]sulfanylethylamino]-2-oxoethyl]amino]ethyl-[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]propanoic acid
CID 58960487
17-[2-[2-[2-[[(5S)-6-amino-5-[[(2S)-6-[bis(carboxymethyl)amino]-2-[[(2S)-4-carboxy-2-methylbutanoyl]amino]hexanoyl]amino]-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-17-oxoheptadecanoic acid
CID 89367824

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 23590103) is 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid is CNC(CCC(=O)O)C(=O)NC(CCC(=O)NCCSSCCNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O)C(C)=O.
What is the InChIKey of 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is DSUHSIJFSRXRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N7O14S2/c1-20(38)21(34-30(51)22(31-2)4-6-25(41)42)3-5-23(39)32-7-13-52-53-14-8-33-24(40)15-36(17-27(45)46)11-9-35(16-26(43)44)10-12-37(18-28(47)48)19-29(49)50/h21-22,31H,3-19H2,1-2H3,(H,32,39)(H,33,40)(H,34,51)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 797.91 g/mol, XLogP of -2.85, 33 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-[2-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2,6-dioxohexan-3-yl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 23590103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).