ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate

C28H31Cl2N5O3 — CID 89129601

IUPACethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCN(CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(N)c3)cc2)C1
InChIInChI=1S/C28H31Cl2N5O3/c1-2-38-28(37)33-24-10-11-34(18-24)12-13-35(27(36)32-25-16-21(29)15-22(30)17-25)26-8-6-19(7-9-26)20-4-3-5-23(31)14-20/h3-9,14-17,24H,2,10-13,18,31H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
InChIKeyNSGVNRABKCGPFU-XMMPIXPASA-N
MW556.49 g/mol
LogP6.10
Rot. Bonds8

About ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate

ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate (PubChem CID 89129601) has the molecular formula C28H31Cl2N5O3 and a molecular weight of 556.49 g/mol. Its IUPAC name is ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate
PubChem CID89129601
Molecular FormulaC28H31Cl2N5O3
Molecular Weight556.49 g/mol
Exact Mass555.18
IUPAC Nameethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate
SMILESCCOC(=O)N[C@@H]1CCN(CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(N)c3)cc2)C1
InChIInChI=1S/C28H31Cl2N5O3/c1-2-38-28(37)33-24-10-11-34(18-24)12-13-35(27(36)32-25-16-21(29)15-22(30)17-25)26-8-6-19(7-9-26)20-4-3-5-23(31)14-20/h3-9,14-17,24H,2,10-13,18,31H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1
InChIKeyNSGVNRABKCGPFU-XMMPIXPASA-N
XLogP6.10
TPSA99.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.49
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate (CID 89129601) is ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate is CCOC(=O)N[C@@H]1CCN(CCN(C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccc(-c3cccc(N)c3)cc2)C1.
What is the InChIKey of ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate?
The InChIKey is NSGVNRABKCGPFU-XMMPIXPASA-N. The full InChI is InChI=1S/C28H31Cl2N5O3/c1-2-38-28(37)33-24-10-11-34(18-24)12-13-35(27(36)32-25-16-21(29)15-22(30)17-25)26-8-6-19(7-9-26)20-4-3-5-23(31)14-20/h3-9,14-17,24H,2,10-13,18,31H2,1H3,(H,32,36)(H,33,37)/t24-/m1/s1.
What are the key properties of ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate?
ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate has a molecular weight of 556.49 g/mol, XLogP of 6.10, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3R)-1-[2-[4-(3-aminophenyl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]ethyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 89129601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).