[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

C46H74Cl2F2N14O8 — CID 87640511

IUPAC[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESCOCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.COCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
InChIInChI=1S/2C23H37ClFN7O4/c2*1-31(10-11-36-2)14-17-8-5-9-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-6-3-4-7-15/h2*15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17+/m11/s1
InChIKeyPKARFVJUYFKKFR-ZCDSGHHJSA-N
MW1060.09 g/mol
LogP5.45
Rot. Bonds26

About [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid

[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (PubChem CID 87640511) has the molecular formula C46H74Cl2F2N14O8 and a molecular weight of 1060.09 g/mol. Its IUPAC name is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
PubChem CID87640511
Molecular FormulaC46H74Cl2F2N14O8
Molecular Weight1060.09 g/mol
Exact Mass1058.52
IUPAC Name[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid
SMILESCOCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.COCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F
InChIInChI=1S/2C23H37ClFN7O4/c2*1-31(10-11-36-2)14-17-8-5-9-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-6-3-4-7-15/h2*15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17+/m11/s1
InChIKeyPKARFVJUYFKKFR-ZCDSGHHJSA-N
XLogP5.45
TPSA263.90 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001060.09
LogP ≤ 55.45
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The IUPAC name of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid (CID 87640511) is [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid.
What is the SMILES notation for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The canonical SMILES for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is COCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.COCCN(C)C[C@@H]1CCCN1c1nc(Cl)nc(NNC(=O)[C@@H](CNC(=O)O)CC2CCCC2)c1F.
What is the InChIKey of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
The InChIKey is PKARFVJUYFKKFR-ZCDSGHHJSA-N. The full InChI is InChI=1S/2C23H37ClFN7O4/c2*1-31(10-11-36-2)14-17-8-5-9-32(17)20-18(25)19(27-22(24)28-20)29-30-21(33)16(13-26-23(34)35)12-15-6-3-4-7-15/h2*15-17,26H,3-14H2,1-2H3,(H,30,33)(H,34,35)(H,27,28,29)/t2*16-,17+/m11/s1.
What are the key properties of [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid?
[(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid has a molecular weight of 1060.09 g/mol, XLogP of 5.45, 26 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[2-[2-chloro-5-fluoro-6-[(2S)-2-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]pyrimidin-4-yl]hydrazinyl]-2-(cyclopentylmethyl)-3-oxopropyl]carbamic acid is sourced from PubChem (CID 87640511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).