N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

C31H39F2N5O4 — CID 165140776

IUPACN-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCN1CCN(C(=O)NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)CC1
InChIInChI=1S/C31H39F2N5O4/c1-42-16-15-36-11-13-37(14-12-36)31(41)34-19-28(39)38-20-24(32)18-27(38)30(40)35-29(22-5-3-2-4-6-22)23-9-10-25(21-7-8-21)26(33)17-23/h2-6,9-10,17,21,24,27,29H,7-8,11-16,18-20H2,1H3,(H,34,41)(H,35,40)/t24-,27+,29+/m1/s1
InChIKeyDKKXYBBEHJFYBT-QXGAZULMSA-N
MW583.68 g/mol
LogP2.82
Rot. Bonds10

About N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide

N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide (PubChem CID 165140776) has the molecular formula C31H39F2N5O4 and a molecular weight of 583.68 g/mol. Its IUPAC name is N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
PubChem CID165140776
Molecular FormulaC31H39F2N5O4
Molecular Weight583.68 g/mol
Exact Mass583.30
IUPAC NameN-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide
SMILESCOCCN1CCN(C(=O)NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)CC1
InChIInChI=1S/C31H39F2N5O4/c1-42-16-15-36-11-13-37(14-12-36)31(41)34-19-28(39)38-20-24(32)18-27(38)30(40)35-29(22-5-3-2-4-6-22)23-9-10-25(21-7-8-21)26(33)17-23/h2-6,9-10,17,21,24,27,29H,7-8,11-16,18-20H2,1H3,(H,34,41)(H,35,40)/t24-,27+,29+/m1/s1
InChIKeyDKKXYBBEHJFYBT-QXGAZULMSA-N
XLogP2.82
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide (CID 165140776) is N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide is COCCN1CCN(C(=O)NCC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C3CC3)c(F)c2)CC1.
What is the InChIKey of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
The InChIKey is DKKXYBBEHJFYBT-QXGAZULMSA-N. The full InChI is InChI=1S/C31H39F2N5O4/c1-42-16-15-36-11-13-37(14-12-36)31(41)34-19-28(39)38-20-24(32)18-27(38)30(40)35-29(22-5-3-2-4-6-22)23-9-10-25(21-7-8-21)26(33)17-23/h2-6,9-10,17,21,24,27,29H,7-8,11-16,18-20H2,1H3,(H,34,41)(H,35,40)/t24-,27+,29+/m1/s1.
What are the key properties of N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide?
N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 2.82, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S,4R)-2-[[(S)-(4-cyclopropyl-3-fluorophenyl)-phenylmethyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-4-(2-methoxyethyl)piperazine-1-carboxamide is sourced from PubChem (CID 165140776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).