[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium

C32H37N8O11+ — CID 102090636

IUPAC[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc2c(CC(NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C([NH3+])CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)cc(=O)oc2c1
InChIInChI=1S/C32H36N8O11/c1-50-19-7-8-20-17(13-28(41)51-27(20)15-19)12-23(29(34)42)36-30(43)24-4-2-10-37(24)32(45)25-5-3-11-38(25)31(44)21(33)16-35-22-9-6-18(39(46)47)14-26(22)40(48)49/h6-9,13-15,21,23-25,35H,2-5,10-12,16,33H2,1H3,(H2,34,42)(H,36,43)/p+1
InChIKeyJORHXUGZNWWRJZ-UHFFFAOYSA-O
MW709.69 g/mol
LogP-0.16
Rot. Bonds13

About [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium

[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium (PubChem CID 102090636) has the molecular formula C32H37N8O11+ and a molecular weight of 709.69 g/mol. Its IUPAC name is [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Name[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium
PubChem CID102090636
Molecular FormulaC32H37N8O11+
Molecular Weight709.69 g/mol
Exact Mass709.26
IUPAC Name[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium
SMILESCOc1ccc2c(CC(NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C([NH3+])CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)cc(=O)oc2c1
InChIInChI=1S/C32H36N8O11/c1-50-19-7-8-20-17(13-28(41)51-27(20)15-19)12-23(29(34)42)36-30(43)24-4-2-10-37(24)32(45)25-5-3-11-38(25)31(44)21(33)16-35-22-9-6-18(39(46)47)14-26(22)40(48)49/h6-9,13-15,21,23-25,35H,2-5,10-12,16,33H2,1H3,(H2,34,42)(H,36,43)/p+1
InChIKeyJORHXUGZNWWRJZ-UHFFFAOYSA-O
XLogP-0.16
TPSA278.20 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.69
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium (CID 102090636) is [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium is COc1ccc2c(CC(NC(=O)C3CCCN3C(=O)C3CCCN3C(=O)C([NH3+])CNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C(N)=O)cc(=O)oc2c1.
What is the InChIKey of [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is JORHXUGZNWWRJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H36N8O11/c1-50-19-7-8-20-17(13-28(41)51-27(20)15-19)12-23(29(34)42)36-30(43)24-4-2-10-37(24)32(45)25-5-3-11-38(25)31(44)21(33)16-35-22-9-6-18(39(46)47)14-26(22)40(48)49/h6-9,13-15,21,23-25,35H,2-5,10-12,16,33H2,1H3,(H2,34,42)(H,36,43)/p+1.
What are the key properties of [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium?
[1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 709.69 g/mol, XLogP of -0.16, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[2-[[1-amino-3-(7-methoxy-2-oxochromen-4-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 102090636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).