(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C39H60N6O11 — CID 158476074

IUPAC(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC1C=CN=C1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1=NC=CC1C
InChIInChI=1S/C39H60N6O11/c1-26-17-20-40-32(26)24-45(25-33-27(2)18-21-41-33)22-10-8-11-28(36(50)51)23-29(46)12-5-3-4-6-14-34(47)42-19-9-7-13-30(37(52)53)43-39(56)44-31(38(54)55)15-16-35(48)49/h17-18,20-21,26-28,30-31H,3-16,19,22-25H2,1-2H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,43,44,56)/t26?,27?,28-,30+,31+/m1/s1
InChIKeyGSYXQWVKEDLVRK-HJMUMTAFSA-N
MW788.94 g/mol
LogP4.03
Rot. Bonds31

About (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 158476074) has the molecular formula C39H60N6O11 and a molecular weight of 788.94 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
PubChem CID158476074
Molecular FormulaC39H60N6O11
Molecular Weight788.94 g/mol
Exact Mass788.43
IUPAC Name(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
SMILESCC1C=CN=C1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1=NC=CC1C
InChIInChI=1S/C39H60N6O11/c1-26-17-20-40-32(26)24-45(25-33-27(2)18-21-41-33)22-10-8-11-28(36(50)51)23-29(46)12-5-3-4-6-14-34(47)42-19-9-7-13-30(37(52)53)43-39(56)44-31(38(54)55)15-16-35(48)49/h17-18,20-21,26-28,30-31H,3-16,19,22-25H2,1-2H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,43,44,56)/t26?,27?,28-,30+,31+/m1/s1
InChIKeyGSYXQWVKEDLVRK-HJMUMTAFSA-N
XLogP4.03
TPSA264.46 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.94
LogP ≤ 54.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methylimidazol-2-yl)methyl-[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 161462159
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
(2S)-2-[[(1S)-1-carboxy-5-[(10-carboxy-8-oxotetradecanoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038802
2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-(carboxymethyl)-3H-pyrrol-2-yl]methyl-methylamino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 67144060
carbon monoxide;(2S)-2-[[1-carboxy-5-[[(10R)-10-carboxy-14-[(1-methyl-4H-imidazol-4-id-2-yl)methyl-[(1-methylimidazol-2-yl)methyl]amino]-8-oxotetradecanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;rhenium
CID 162293433
CID 58038762
CID 58038762
(2S)-2-[[(1S)-5-[11-[bis[[1-(carboxymethyl)imidazol-2-yl]methyl]amino]undecanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;rhenium
CID 59408612
(2R)-2-[4-[bis[(1-methylimidazol-2-yl)methyl]amino]butyl]-11-[[(5S)-5-[[(2S)-1,5-bis[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoylamino]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexyl]amino]-4,11-dioxoundecanoic acid;methane
CID 160514730
(2S)-2-[[(1S)-1-carboxy-5-(nonanoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 134388434
(2S)-2-[[(1S)-5-(6-acetamidohexanoylamino)-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 126497411
11-[[5-carboxy-5-[(1-carboxy-4-oxopentyl)carbamoylamino]pentyl]amino]-4,11-dioxo-2-pentylundecanoic acid;2-[[1-carboxy-5-(8-oxopentadecanoylamino)pentyl]carbamoylamino]-5-oxohexanoic acid;2-[[1-carboxy-5-[3-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]propanoylamino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 158432822
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 158476074) is (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is CC1C=CN=C1CN(CCCC[C@H](CC(=O)CCCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O)CC1=NC=CC1C.
What is the InChIKey of (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
The InChIKey is GSYXQWVKEDLVRK-HJMUMTAFSA-N. The full InChI is InChI=1S/C39H60N6O11/c1-26-17-20-40-32(26)24-45(25-33-27(2)18-21-41-33)22-10-8-11-28(36(50)51)23-29(46)12-5-3-4-6-14-34(47)42-19-9-7-13-30(37(52)53)43-39(56)44-31(38(54)55)15-16-35(48)49/h17-18,20-21,26-28,30-31H,3-16,19,22-25H2,1-2H3,(H,42,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H2,43,44,56)/t26?,27?,28-,30+,31+/m1/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 788.94 g/mol, XLogP of 4.03, 31 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[(10R)-14-[bis[(3-methyl-3H-pyrrol-2-yl)methyl]amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 158476074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).