(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate

C20H21ClF2N4O6 — CID 171640180

IUPAC(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
SMILESCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OC1CC1(F)F
InChIInChI=1S/C20H21ClF2N4O6/c1-24-18(31)15(28)13(6-9-4-5-25-16(9)29)26-17(30)11-7-10(21)2-3-12(11)27-19(32)33-14-8-20(14,22)23/h2-3,7,9,13-14H,4-6,8H2,1H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t9-,13-,14?/m0/s1
InChIKeyDSEHABROEDKAJB-RFESSQRHSA-N
MW486.86 g/mol
LogP1.24
Rot. Bonds8

About (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate

(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate (PubChem CID 171640180) has the molecular formula C20H21ClF2N4O6 and a molecular weight of 486.86 g/mol. Its IUPAC name is (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate.

Molecular Properties

Compound Name(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
PubChem CID171640180
Molecular FormulaC20H21ClF2N4O6
Molecular Weight486.86 g/mol
Exact Mass486.11
IUPAC Name(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate
SMILESCNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OC1CC1(F)F
InChIInChI=1S/C20H21ClF2N4O6/c1-24-18(31)15(28)13(6-9-4-5-25-16(9)29)26-17(30)11-7-10(21)2-3-12(11)27-19(32)33-14-8-20(14,22)23/h2-3,7,9,13-14H,4-6,8H2,1H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t9-,13-,14?/m0/s1
InChIKeyDSEHABROEDKAJB-RFESSQRHSA-N
XLogP1.24
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.86
LogP ≤ 51.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?
The IUPAC name of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate (CID 171640180) is (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate.
What is the SMILES notation for (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?
The canonical SMILES for (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate is CNC(=O)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)c1cc(Cl)ccc1NC(=O)OC1CC1(F)F.
What is the InChIKey of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?
The InChIKey is DSEHABROEDKAJB-RFESSQRHSA-N. The full InChI is InChI=1S/C20H21ClF2N4O6/c1-24-18(31)15(28)13(6-9-4-5-25-16(9)29)26-17(30)11-7-10(21)2-3-12(11)27-19(32)33-14-8-20(14,22)23/h2-3,7,9,13-14H,4-6,8H2,1H3,(H,24,31)(H,25,29)(H,26,30)(H,27,32)/t9-,13-,14?/m0/s1.
What are the key properties of (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate?
(2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate has a molecular weight of 486.86 g/mol, XLogP of 1.24, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluorocyclopropyl) N-[4-chloro-2-[[(2S)-4-(methylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]carbamoyl]phenyl]carbamate is sourced from PubChem (CID 171640180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).