2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid

C40H32ClN3O3 — CID 140697587

IUPAC2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
SMILESCC(/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O
InChIInChI=1S/C40H32ClN3O3/c1-25(40(46)47)42-39(28-11-3-2-4-12-28)34-21-31(41)19-20-35(34)43-36(45)24-44-22-29-17-15-26-9-5-7-13-32(26)37(29)38-30(23-44)18-16-27-10-6-8-14-33(27)38/h2-21,25H,22-24H2,1H3,(H,43,45)(H,46,47)/b42-39+
InChIKeyOCRSBJKVKRGSFW-VJSBBTEDSA-N
MW638.17 g/mol
LogP8.58
Rot. Bonds7

About 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid

2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid (PubChem CID 140697587) has the molecular formula C40H32ClN3O3 and a molecular weight of 638.17 g/mol. Its IUPAC name is 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid.

Molecular Properties

Compound Name2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
PubChem CID140697587
Molecular FormulaC40H32ClN3O3
Molecular Weight638.17 g/mol
Exact Mass637.21
IUPAC Name2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid
SMILESCC(/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O
InChIInChI=1S/C40H32ClN3O3/c1-25(40(46)47)42-39(28-11-3-2-4-12-28)34-21-31(41)19-20-35(34)43-36(45)24-44-22-29-17-15-26-9-5-7-13-32(26)37(29)38-30(23-44)18-16-27-10-6-8-14-33(27)38/h2-21,25H,22-24H2,1H3,(H,43,45)(H,46,47)/b42-39+
InChIKeyOCRSBJKVKRGSFW-VJSBBTEDSA-N
XLogP8.58
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.17
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid with MolForge

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Related Compounds

(2R)-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]pentanedioic acid
CID 76900602
(2S)-6-amino-2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]hexanoic acid
CID 140697597
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-[4-chloro-2-(N-methyl-C-phenylcarbonimidoyl)phenyl]-N-methylacetamide
CID 121275286
[2-[N-[(1R)-4-amino-1-carboxy-4-oxobutyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]-[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]azanide;nickel(2+)
CID 140697572
2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)-N-(2-benzoyl-4-nitrophenyl)acetamide
CID 90252740
N-(2-benzoyl-4-chlorophenyl)-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569861
N-(2-benzoyl-4-chlorophenyl)-2-piperidin-1-ylacetamide;hydrochloride
CID 3039234
N-[4-chloro-2-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]acetamide
CID 6163012
2-chloro-N-[4-chloro-2-[(Z)-C-phenyl-N-piperidin-1-ylcarbonimidoyl]phenyl]acetamide
CID 134876630
N-(2-benzoyl-4-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 7940762
N-(2-amino-5-chlorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 62206390
(3R)-3-[[[5-chloro-2-[[(2R)-1-ethyl-2-methylpyrrolidine-2-carbonyl]amino]phenyl]-phenylmethylidene]amino]-4-naphthalen-1-ylbutanoic acid
CID 153418966

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid?
The IUPAC name of 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid (CID 140697587) is 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid.
What is the SMILES notation for 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid?
The canonical SMILES for 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid is CC(/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.
What is the InChIKey of 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid?
The InChIKey is OCRSBJKVKRGSFW-VJSBBTEDSA-N. The full InChI is InChI=1S/C40H32ClN3O3/c1-25(40(46)47)42-39(28-11-3-2-4-12-28)34-21-31(41)19-20-35(34)43-36(45)24-44-22-29-17-15-26-9-5-7-13-32(26)37(29)38-30(23-44)18-16-27-10-6-8-14-33(27)38/h2-21,25H,22-24H2,1H3,(H,43,45)(H,46,47)/b42-39+.
What are the key properties of 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid?
2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid has a molecular weight of 638.17 g/mol, XLogP of 8.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[2-(13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-yl)acetyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]propanoic acid is sourced from PubChem (CID 140697587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).