tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

C24H37N5O4 — CID 71452145

IUPACtert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C24H37N5O4/c1-6-21(30)25-13-8-7-11-19(27-23(32)33-24(3,4)5)22(31)29-16-14-28(15-17-29)20-12-9-10-18(2)26-20/h6,9-10,12,19H,1,7-8,11,13-17H2,2-5H3,(H,25,30)(H,27,32)/t19-/m0/s1
InChIKeyVQWFJUATTRKDRO-IBGZPJMESA-N
MW459.59 g/mol
LogP2.40
Rot. Bonds9

About tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (PubChem CID 71452145) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
PubChem CID71452145
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Nametert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
SMILESC=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cccc(C)n2)CC1
InChIInChI=1S/C24H37N5O4/c1-6-21(30)25-13-8-7-11-19(27-23(32)33-24(3,4)5)22(31)29-16-14-28(15-17-29)20-12-9-10-18(2)26-20/h6,9-10,12,19H,1,7-8,11,13-17H2,2-5H3,(H,25,30)(H,27,32)/t19-/m0/s1
InChIKeyVQWFJUATTRKDRO-IBGZPJMESA-N
XLogP2.40
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate (CID 71452145) is tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is C=CC(=O)NCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCN(c2cccc(C)n2)CC1.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
The InChIKey is VQWFJUATTRKDRO-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N5O4/c1-6-21(30)25-13-8-7-11-19(27-23(32)33-24(3,4)5)22(31)29-16-14-28(15-17-29)20-12-9-10-18(2)26-20/h6,9-10,12,19H,1,7-8,11,13-17H2,2-5H3,(H,25,30)(H,27,32)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate has a molecular weight of 459.59 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate is sourced from PubChem (CID 71452145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).