2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid

C19H20Cl3N5O4 — CID 164530097

IUPAC2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2N2CC[C@H](NCl)C2)c(Cl)c1Cl
InChIInChI=1S/C19H20Cl3N5O4/c1-9-15(20)16(21)17(24-9)19(31)25-12-3-2-10(18(30)23-7-14(28)29)6-13(12)27-5-4-11(8-27)26-22/h2-3,6,11,24,26H,4-5,7-8H2,1H3,(H,23,30)(H,25,31)(H,28,29)/t11-/m0/s1
InChIKeyZAYXRHILUXNLQH-NSHDSACASA-N
MW488.76 g/mol
LogP3.02
Rot. Bonds7

About 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid

2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid (PubChem CID 164530097) has the molecular formula C19H20Cl3N5O4 and a molecular weight of 488.76 g/mol. Its IUPAC name is 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
PubChem CID164530097
Molecular FormulaC19H20Cl3N5O4
Molecular Weight488.76 g/mol
Exact Mass487.06
IUPAC Name2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2N2CC[C@H](NCl)C2)c(Cl)c1Cl
InChIInChI=1S/C19H20Cl3N5O4/c1-9-15(20)16(21)17(24-9)19(31)25-12-3-2-10(18(30)23-7-14(28)29)6-13(12)27-5-4-11(8-27)26-22/h2-3,6,11,24,26H,4-5,7-8H2,1H3,(H,23,30)(H,25,31)(H,28,29)/t11-/m0/s1
InChIKeyZAYXRHILUXNLQH-NSHDSACASA-N
XLogP3.02
TPSA126.56 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.76
LogP ≤ 53.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
CID 162647629
N-[4-carbamoyl-2-(2-methylmorpholin-4-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 169426047
methyl 4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-morpholin-4-ylbenzoate
CID 164529974
tert-butyl N-[(3S)-1-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]pyrrolidin-3-yl]carbamate
CID 164530095
N-[2-[(3S)-3-aminopyrrolidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172854133
3-[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]piperidin-1-yl]benzoic acid
CID 11315436
3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
CID 169426006
N-[2-(4-aminopiperidin-1-yl)-4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164529901
tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 164530078
N-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide
CID 164530039
methyl 2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 151783095
N-[2-[(3S)-3-aminopiperidin-1-yl]-4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 172752665

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
The IUPAC name of 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid (CID 164530097) is 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid.
What is the SMILES notation for 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
The canonical SMILES for 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid is Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC(=O)O)cc2N2CC[C@H](NCl)C2)c(Cl)c1Cl.
What is the InChIKey of 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
The InChIKey is ZAYXRHILUXNLQH-NSHDSACASA-N. The full InChI is InChI=1S/C19H20Cl3N5O4/c1-9-15(20)16(21)17(24-9)19(31)25-12-3-2-10(18(30)23-7-14(28)29)6-13(12)27-5-4-11(8-27)26-22/h2-3,6,11,24,26H,4-5,7-8H2,1H3,(H,23,30)(H,25,31)(H,28,29)/t11-/m0/s1.
What are the key properties of 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid?
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid has a molecular weight of 488.76 g/mol, XLogP of 3.02, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid is sourced from PubChem (CID 164530097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).