2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C41H73N9O16 — CID 138527156

IUPAC2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCCN(CCN(CN(CCNCC(=O)O)CC(=O)O)C(=O)O)CC(=O)N[C@@H](C)CCC[C@@H](C)NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C41H73N9O16/c1-4-48(22-23-50(41(65)66)27-49(26-37(58)59)21-20-42-24-36(56)57)25-34(53)45-29(3)13-11-12-28(2)44-33(52)16-8-6-5-7-15-32(51)43-19-10-9-14-30(38(60)61)46-40(64)47-31(39(62)63)17-18-35(54)55/h28-31,42H,4-27H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,65,66)(H2,46,47,64)/t28-,29+,30+,31?/m1/s1
InChIKeyYCFVBMJLWPSPFY-IJYAIPTFSA-N
MW948.08 g/mol
LogP0.18
Rot. Bonds40

About 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138527156) has the molecular formula C41H73N9O16 and a molecular weight of 948.08 g/mol. Its IUPAC name is 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID138527156
Molecular FormulaC41H73N9O16
Molecular Weight948.08 g/mol
Exact Mass947.52
IUPAC Name2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESCCN(CCN(CN(CCNCC(=O)O)CC(=O)O)C(=O)O)CC(=O)N[C@@H](C)CCC[C@@H](C)NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C41H73N9O16/c1-4-48(22-23-50(41(65)66)27-49(26-37(58)59)21-20-42-24-36(56)57)25-34(53)45-29(3)13-11-12-28(2)44-33(52)16-8-6-5-7-15-32(51)43-19-10-9-14-30(38(60)61)46-40(64)47-31(39(62)63)17-18-35(54)55/h28-31,42H,4-27H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,65,66)(H2,46,47,64)/t28-,29+,30+,31?/m1/s1
InChIKeyYCFVBMJLWPSPFY-IJYAIPTFSA-N
XLogP0.18
TPSA373.98 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds40
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500948.08
LogP ≤ 50.18
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2R)-2-[[(1R)-1-carboxy-5-[[4-[[5-[[2-[2-(carboxymethylamino)ethyl-[2-[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]ethyl]amino]acetyl]amino]pentanoylamino]methyl]benzoyl]-[(4-iodophenyl)methyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130470776
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
2-[[1-carboxy-5-(5-formamidopentanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 178180266
(2S)-2-[[(1S)-1-carboxy-5-(propanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 118400178
2-[[1-carboxy-5-[[8-[[1-(4-formamidobutylamino)-3-methyl-1-oxobutan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 175746026
2-[[1-carboxy-5-[6-[3-[3-[[2-[[5-(2-carboxyethyl)-2-hydroxyphenyl]methyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]methyl]-4-hydroxyphenyl]propanoylamino]hexanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 72661572
(2S)-2-[[(2R)-6-[(2-sulfanylacetyl)amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 134198190
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(phosphanylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 88946729
16-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 118070991
22-[[1-carboxy-4-(heptylamino)-4-oxobutyl]amino]-22-oxodocosanoic acid
CID 178049732

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 138527156) is 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is CCN(CCN(CN(CCNCC(=O)O)CC(=O)O)C(=O)O)CC(=O)N[C@@H](C)CCC[C@@H](C)NC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is YCFVBMJLWPSPFY-IJYAIPTFSA-N. The full InChI is InChI=1S/C41H73N9O16/c1-4-48(22-23-50(41(65)66)27-49(26-37(58)59)21-20-42-24-36(56)57)25-34(53)45-29(3)13-11-12-28(2)44-33(52)16-8-6-5-7-15-32(51)43-19-10-9-14-30(38(60)61)46-40(64)47-31(39(62)63)17-18-35(54)55/h28-31,42H,4-27H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)(H,65,66)(H2,46,47,64)/t28-,29+,30+,31?/m1/s1.
What are the key properties of 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 948.08 g/mol, XLogP of 0.18, 40 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-carboxy-5-[[8-[[(2R,6S)-6-[[2-[2-[carboxy-[[carboxymethyl-[2-(carboxymethylamino)ethyl]amino]methyl]amino]ethyl-ethylamino]acetyl]amino]heptan-2-yl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138527156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).