(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

C42H34ClN3O5 — CID 76900602

IUPAC(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
SMILESO=C(O)CC[C@@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O
InChIInChI=1S/C42H34ClN3O5/c43-31-18-19-35(34(22-31)41(28-10-2-1-3-11-28)45-36(42(50)51)20-21-38(48)49)44-37(47)25-46-23-29-16-14-26-8-4-6-12-32(26)39(29)40-30(24-46)17-15-27-9-5-7-13-33(27)40/h1-19,22,36H,20-21,23-25H2,(H,44,47)(H,48,49)(H,50,51)/b45-41+/t36-/m1/s1
InChIKeyPEENINOVXHOMCH-WEXIHVLPSA-N
MW696.20 g/mol
LogP8.42
Rot. Bonds10

About (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

(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 (PubChem CID 76900602) has the molecular formula C42H34ClN3O5 and a molecular weight of 696.20 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID76900602
Molecular FormulaC42H34ClN3O5
Molecular Weight696.20 g/mol
Exact Mass695.22
IUPAC Name(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
SMILESO=C(O)CC[C@@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O
InChIInChI=1S/C42H34ClN3O5/c43-31-18-19-35(34(22-31)41(28-10-2-1-3-11-28)45-36(42(50)51)20-21-38(48)49)44-37(47)25-46-23-29-16-14-26-8-4-6-12-32(26)39(29)40-30(24-46)17-15-27-9-5-7-13-33(27)40/h1-19,22,36H,20-21,23-25H2,(H,44,47)(H,48,49)(H,50,51)/b45-41+/t36-/m1/s1
InChIKeyPEENINOVXHOMCH-WEXIHVLPSA-N
XLogP8.42
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.20
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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-[[[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
[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)acetyl]-[2-[N-[(1S)-1-carboxyethyl]-C-phenylcarbonimidoyl]-4-chlorophenyl]azanide;nickel(2+)
CID 140697577
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-(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-piperidin-1-ylacetamide;hydrochloride
CID 3039234
(2S,3S)-5-hydroxy-3-naphthalen-2-yl-2-[[phenyl-[2-[(2-piperidin-1-ylacetyl)amino]phenyl]methylidene]amino]pentanoic acid
CID 51032336
2-chloro-N-[4-chloro-2-[(Z)-C-phenyl-N-piperidin-1-ylcarbonimidoyl]phenyl]acetamide
CID 134876630
N-(2-benzoyl-4-chlorophenyl)-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56569861
N-(2-amino-5-chlorophenyl)-2-(1,3-dihydroisoindol-2-yl)acetamide
CID 62206390
N-(2-benzoyl-4-chlorophenyl)-2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]acetamide
CID 7940762

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)CC[C@@H](/N=C(\c1ccccc1)c1cc(Cl)ccc1NC(=O)CN1Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1)C(=O)O.
What is the InChIKey of (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?
The InChIKey is PEENINOVXHOMCH-WEXIHVLPSA-N. The full InChI is InChI=1S/C42H34ClN3O5/c43-31-18-19-35(34(22-31)41(28-10-2-1-3-11-28)45-36(42(50)51)20-21-38(48)49)44-37(47)25-46-23-29-16-14-26-8-4-6-12-32(26)39(29)40-30(24-46)17-15-27-9-5-7-13-33(27)40/h1-19,22,36H,20-21,23-25H2,(H,44,47)(H,48,49)(H,50,51)/b45-41+/t36-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 696.20 g/mol, XLogP of 8.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 76900602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).