6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid

C39H56N14O5 — CID 123844029

IUPAC6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILESCNC(=O)C1CCN(c2ccc(CC(c3nn[nH]n3)C(CC(C)CC(N)C3CCN(c4ccc(CC(c5nn[nH]n5)C(CC(C)C)C(=O)O)cn4)C3)C(=O)O)cn2)C1
InChIInChI=1S/C39H56N14O5/c1-22(2)13-30(38(55)56)28(35-44-48-49-45-35)16-24-5-7-33(42-18-24)52-11-9-26(20-52)32(40)15-23(3)14-31(39(57)58)29(36-46-50-51-47-36)17-25-6-8-34(43-19-25)53-12-10-27(21-53)37(54)41-4/h5-8,18-19,22-23,26-32H,9-17,20-21,40H2,1-4H3,(H,41,54)(H,55,56)(H,57,58)(H,44,45,48,49)(H,46,47,50,51)
InChIKeyUVXPKTYFXWSYCZ-UHFFFAOYSA-N
MW800.97 g/mol
LogP2.45
Rot. Bonds20

About 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid

6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (PubChem CID 123844029) has the molecular formula C39H56N14O5 and a molecular weight of 800.97 g/mol. Its IUPAC name is 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.

Molecular Properties

Compound Name6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
PubChem CID123844029
Molecular FormulaC39H56N14O5
Molecular Weight800.97 g/mol
Exact Mass800.46
IUPAC Name6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid
SMILESCNC(=O)C1CCN(c2ccc(CC(c3nn[nH]n3)C(CC(C)CC(N)C3CCN(c4ccc(CC(c5nn[nH]n5)C(CC(C)C)C(=O)O)cn4)C3)C(=O)O)cn2)C1
InChIInChI=1S/C39H56N14O5/c1-22(2)13-30(38(55)56)28(35-44-48-49-45-35)16-24-5-7-33(42-18-24)52-11-9-26(20-52)32(40)15-23(3)14-31(39(57)58)29(36-46-50-51-47-36)17-25-6-8-34(43-19-25)53-12-10-27(21-53)37(54)41-4/h5-8,18-19,22-23,26-32H,9-17,20-21,40H2,1-4H3,(H,41,54)(H,55,56)(H,57,58)(H,44,45,48,49)(H,46,47,50,51)
InChIKeyUVXPKTYFXWSYCZ-UHFFFAOYSA-N
XLogP2.45
TPSA270.90 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.97
LogP ≤ 52.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[(1S)-2-[6-[3-(aminomethyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid;(2S)-4-methyl-2-[(1S)-2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957353
2-[2-[6-[4-(aminomethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123642553
ethane;(2S)-2-[(1S)-2-[6-[4-(hydroxymethyl)piperidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 144957731
(2S)-2-[(1S)-2-(6-piperazin-1-yl-3-pyridinyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499854
1-[5-(aminomethyl)-2-pyridinyl]-N-methylpiperidine-3-carboxamide
CID 103194591
2-[2-[6-[4-(hydroxymethyl)phenyl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 123776718
2-[2-[6-(1-methanimidoylpiperidin-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123908853
1-[6-(3-propan-2-ylpyrrolidin-1-yl)-3-pyridinyl]propan-2-amine
CID 113419282
(2S)-2-[(1S)-2-[6-[3-(aminomethyl)phenoxy]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]-4-methylpentanoic acid
CID 118506197
(2S)-4-methyl-2-[2-[6-(3-oxo-4H-1,4-benzoxazin-7-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 144957729
(2S)-2-[(1S)-2-[6-(1,1-dimethylpiperidin-1-ium-4-yl)-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499829
2-[(1S)-2-[4-(1-carbamimidoylpiperidin-4-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240303

Frequently Asked Questions

What is the IUPAC name of 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The IUPAC name of 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid (CID 123844029) is 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid.
What is the SMILES notation for 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The canonical SMILES for 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is CNC(=O)C1CCN(c2ccc(CC(c3nn[nH]n3)C(CC(C)CC(N)C3CCN(c4ccc(CC(c5nn[nH]n5)C(CC(C)C)C(=O)O)cn4)C3)C(=O)O)cn2)C1.
What is the InChIKey of 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
The InChIKey is UVXPKTYFXWSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N14O5/c1-22(2)13-30(38(55)56)28(35-44-48-49-45-35)16-24-5-7-33(42-18-24)52-11-9-26(20-52)32(40)15-23(3)14-31(39(57)58)29(36-46-50-51-47-36)17-25-6-8-34(43-19-25)53-12-10-27(21-53)37(54)41-4/h5-8,18-19,22-23,26-32H,9-17,20-21,40H2,1-4H3,(H,41,54)(H,55,56)(H,57,58)(H,44,45,48,49)(H,46,47,50,51).
What are the key properties of 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid?
6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid has a molecular weight of 800.97 g/mol, XLogP of 2.45, 20 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-6-[1-[5-[3-carboxy-5-methyl-2-(2H-tetrazol-5-yl)hexyl]-2-pyridinyl]pyrrolidin-3-yl]-4-methyl-2-[2-[6-[3-(methylcarbamoyl)pyrrolidin-1-yl]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexanoic acid is sourced from PubChem (CID 123844029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).