(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide

C28H45N5O3 — CID 155056097

IUPAC(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@](C)(N)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C28H45N5O3/c1-4-25(34)31-24(26(35)33-17-15-32(3)16-18-33)19-21-11-13-22(14-12-21)20-30-27(36)28(2,29)23-9-7-5-6-8-10-23/h11-14,23-24H,4-10,15-20,29H2,1-3H3,(H,30,36)(H,31,34)/t24-,28-/m1/s1
InChIKeyTZAODLKQJULTEN-UFHPHHKVSA-N
MW499.70 g/mol
LogP2.20
Rot. Bonds9

About (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide

(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide (PubChem CID 155056097) has the molecular formula C28H45N5O3 and a molecular weight of 499.70 g/mol. Its IUPAC name is (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide
PubChem CID155056097
Molecular FormulaC28H45N5O3
Molecular Weight499.70 g/mol
Exact Mass499.35
IUPAC Name(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@](C)(N)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C28H45N5O3/c1-4-25(34)31-24(26(35)33-17-15-32(3)16-18-33)19-21-11-13-22(14-12-21)20-30-27(36)28(2,29)23-9-7-5-6-8-10-23/h11-14,23-24H,4-10,15-20,29H2,1-3H3,(H,30,36)(H,31,34)/t24-,28-/m1/s1
InChIKeyTZAODLKQJULTEN-UFHPHHKVSA-N
XLogP2.20
TPSA107.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.70
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide (CID 155056097) is (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide is CCC(=O)N[C@H](Cc1ccc(CNC(=O)[C@](C)(N)C2CCCCCC2)cc1)C(=O)N1CCN(C)CC1.
What is the InChIKey of (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide?
The InChIKey is TZAODLKQJULTEN-UFHPHHKVSA-N. The full InChI is InChI=1S/C28H45N5O3/c1-4-25(34)31-24(26(35)33-17-15-32(3)16-18-33)19-21-11-13-22(14-12-21)20-30-27(36)28(2,29)23-9-7-5-6-8-10-23/h11-14,23-24H,4-10,15-20,29H2,1-3H3,(H,30,36)(H,31,34)/t24-,28-/m1/s1.
What are the key properties of (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide?
(2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide has a molecular weight of 499.70 g/mol, XLogP of 2.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-2-cycloheptyl-N-[[4-[(2R)-3-(4-methylpiperazin-1-yl)-3-oxo-2-(propanoylamino)propyl]phenyl]methyl]propanamide is sourced from PubChem (CID 155056097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).