methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

C27H41F2N7O3 — CID 162729895

IUPACmethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(/C(N)=C(\CN2C[C@H](CC3CC3)N(C)C2=O)N(C)N)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C27H41F2N7O3/c1-5-20-22(36-13-18(11-24(37)39-4)12-27(28,29)16-36)9-8-21(32-20)25(30)23(34(3)31)15-35-14-19(10-17-6-7-17)33(2)26(35)38/h8-9,17-19H,5-7,10-16,30-31H2,1-4H3/b25-23-/t18-,19-/m0/s1
InChIKeyXADVLUYFUMRLSU-GFJFTICVSA-N
MW549.67 g/mol
LogP2.64
Rot. Bonds10

About methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate

methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (PubChem CID 162729895) has the molecular formula C27H41F2N7O3 and a molecular weight of 549.67 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
PubChem CID162729895
Molecular FormulaC27H41F2N7O3
Molecular Weight549.67 g/mol
Exact Mass549.32
IUPAC Namemethyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate
SMILESCCc1nc(/C(N)=C(\CN2C[C@H](CC3CC3)N(C)C2=O)N(C)N)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1
InChIInChI=1S/C27H41F2N7O3/c1-5-20-22(36-13-18(11-24(37)39-4)12-27(28,29)16-36)9-8-21(32-20)25(30)23(34(3)31)15-35-14-19(10-17-6-7-17)33(2)26(35)38/h8-9,17-19H,5-7,10-16,30-31H2,1-4H3/b25-23-/t18-,19-/m0/s1
InChIKeyXADVLUYFUMRLSU-GFJFTICVSA-N
XLogP2.64
TPSA121.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.67
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate (CID 162729895) is methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is CCc1nc(/C(N)=C(\CN2C[C@H](CC3CC3)N(C)C2=O)N(C)N)ccc1N1C[C@@H](CC(=O)OC)CC(F)(F)C1.
What is the InChIKey of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
The InChIKey is XADVLUYFUMRLSU-GFJFTICVSA-N. The full InChI is InChI=1S/C27H41F2N7O3/c1-5-20-22(36-13-18(11-24(37)39-4)12-27(28,29)16-36)9-8-21(32-20)25(30)23(34(3)31)15-35-14-19(10-17-6-7-17)33(2)26(35)38/h8-9,17-19H,5-7,10-16,30-31H2,1-4H3/b25-23-/t18-,19-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate has a molecular weight of 549.67 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-[(Z)-1-amino-2-[amino(methyl)amino]-3-[(4S)-4-(cyclopropylmethyl)-3-methyl-2-oxoimidazolidin-1-yl]prop-1-enyl]-2-ethyl-3-pyridinyl]-5,5-difluoropiperidin-3-yl]acetate is sourced from PubChem (CID 162729895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).