2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid

C98H119N17O13 — CID 160784148

IUPAC2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
SMILESCCCCC(=O)N(CC(=O)O)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@@H](CC1CCCCC1)C(=O)O.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(N)=O)C(C)C.CCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C28H35N5O3.C25H31NO5.C24H30N6O2.C21H23N5O3/c1-2-3-13-26(34)33(25(28(35)36)18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-29-31-32-30-27;1-4-5-6-11-22(27)26(23(17(2)3)25(30)31)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(28)29;1-4-5-10-21(31)30(22(16(2)3)23(25)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-26-28-29-27-24;1-2-3-8-19(27)26(14-20(28)29)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-22-24-25-23-21/h7-8,11-12,14-17,20,25H,2-6,9-10,13,18-19H2,1H3,(H,35,36)(H,29,30,31,32);7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,28,29)(H,30,31);6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,32)(H,26,27,28,29);4-7,9-12H,2-3,8,13-14H2,1H3,(H,28,29)(H,22,23,24,25)/t25-;23-;22-;/m000./s1
InChIKeySAZFQVZPUFOJRS-AAFOREDUSA-N
MW1743.14 g/mol
LogP17.25
Rot. Bonds41

About 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid

2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid (PubChem CID 160784148) has the molecular formula C98H119N17O13 and a molecular weight of 1743.14 g/mol. Its IUPAC name is 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
PubChem CID160784148
Molecular FormulaC98H119N17O13
Molecular Weight1743.14 g/mol
Exact Mass1741.92
IUPAC Name2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid
SMILESCCCCC(=O)N(CC(=O)O)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@@H](CC1CCCCC1)C(=O)O.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(N)=O)C(C)C.CCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C28H35N5O3.C25H31NO5.C24H30N6O2.C21H23N5O3/c1-2-3-13-26(34)33(25(28(35)36)18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-29-31-32-30-27;1-4-5-6-11-22(27)26(23(17(2)3)25(30)31)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(28)29;1-4-5-10-21(31)30(22(16(2)3)23(25)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-26-28-29-27-24;1-2-3-8-19(27)26(14-20(28)29)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-22-24-25-23-21/h7-8,11-12,14-17,20,25H,2-6,9-10,13,18-19H2,1H3,(H,35,36)(H,29,30,31,32);7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,28,29)(H,30,31);6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,32)(H,26,27,28,29);4-7,9-12H,2-3,8,13-14H2,1H3,(H,28,29)(H,22,23,24,25)/t25-;23-;22-;/m000./s1
InChIKeySAZFQVZPUFOJRS-AAFOREDUSA-N
XLogP17.25
TPSA436.91 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001743.14
LogP ≤ 517.25
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 87259889
3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;hydrobromide
CID 175023269
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;trihydrate
CID 66677523
calcium;hydride;3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 173007506
acetic acid;ethyl (2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate
CID 175004099
(2S)-3-methyl-2-[4-methylpentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid
CID 175673343
magnesium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 66676718
disodium bis((2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoate)
CID 158933885
N-[2-[[2-(cyclopentylmethyl)-3-sulfanylpropanoyl]amino]ethyl]-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pentanamide
CID 73053577
(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoic acid;(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 11285229
benzyl (2S)-2-[butanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-methylbutanoate
CID 125382367
ethyl 2-[[(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanoyl]amino]acetate
CID 57414580

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid (CID 160784148) is 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid is CCCCC(=O)N(CC(=O)O)Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@@H](CC1CCCCC1)C(=O)O.CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)[C@H](C(N)=O)C(C)C.CCCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)[C@H](C(=O)O)C(C)C.
What is the InChIKey of 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
The InChIKey is SAZFQVZPUFOJRS-AAFOREDUSA-N. The full InChI is InChI=1S/C28H35N5O3.C25H31NO5.C24H30N6O2.C21H23N5O3/c1-2-3-13-26(34)33(25(28(35)36)18-20-9-5-4-6-10-20)19-21-14-16-22(17-15-21)23-11-7-8-12-24(23)27-29-31-32-30-27;1-4-5-6-11-22(27)26(23(17(2)3)25(30)31)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)24(28)29;1-4-5-10-21(31)30(22(16(2)3)23(25)32)15-17-11-13-18(14-12-17)19-8-6-7-9-20(19)24-26-28-29-27-24;1-2-3-8-19(27)26(14-20(28)29)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)21-22-24-25-23-21/h7-8,11-12,14-17,20,25H,2-6,9-10,13,18-19H2,1H3,(H,35,36)(H,29,30,31,32);7-10,12-15,17,23H,4-6,11,16H2,1-3H3,(H,28,29)(H,30,31);6-9,11-14,16,22H,4-5,10,15H2,1-3H3,(H2,25,32)(H,26,27,28,29);4-7,9-12H,2-3,8,13-14H2,1H3,(H,28,29)(H,22,23,24,25)/t25-;23-;22-;/m000./s1.
What are the key properties of 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid?
2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid has a molecular weight of 1743.14 g/mol, XLogP of 17.25, 41 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[(1S)-1-carboxy-2-methylpropyl]-hexanoylamino]methyl]phenyl]benzoic acid;(2S)-3-cyclohexyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]propanoic acid;(2S)-3-methyl-2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]butanamide;2-[pentanoyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 160784148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).