(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide

C30H28N6O4 — CID 59077006

IUPAC(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2C(Nc2ccccn2)C(c2ccccn2)C(O)c2ccccc2)NC(=O)N1
InChIInChI=1S/C30H28N6O4/c37-25-18-23(34-30(40)36-25)29(39)33-21-13-5-4-12-20(21)27(35-24-15-7-9-17-32-24)26(22-14-6-8-16-31-22)28(38)19-10-2-1-3-11-19/h1-17,23,26-28,38H,18H2,(H,32,35)(H,33,39)(H2,34,36,37,40)/t23-,26?,27?,28?/m0/s1
InChIKeyRAWKOKCBDDUIPK-ZOCRFEQASA-N
MW536.59 g/mol
LogP3.68
Rot. Bonds9

About (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide

(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide (PubChem CID 59077006) has the molecular formula C30H28N6O4 and a molecular weight of 536.59 g/mol. Its IUPAC name is (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
PubChem CID59077006
Molecular FormulaC30H28N6O4
Molecular Weight536.59 g/mol
Exact Mass536.22
IUPAC Name(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
SMILESO=C1C[C@@H](C(=O)Nc2ccccc2C(Nc2ccccn2)C(c2ccccn2)C(O)c2ccccc2)NC(=O)N1
InChIInChI=1S/C30H28N6O4/c37-25-18-23(34-30(40)36-25)29(39)33-21-13-5-4-12-20(21)27(35-24-15-7-9-17-32-24)26(22-14-6-8-16-31-22)28(38)19-10-2-1-3-11-19/h1-17,23,26-28,38H,18H2,(H,32,35)(H,33,39)(H2,34,36,37,40)/t23-,26?,27?,28?/m0/s1
InChIKeyRAWKOKCBDDUIPK-ZOCRFEQASA-N
XLogP3.68
TPSA145.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.59
LogP ≤ 53.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The IUPAC name of (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide (CID 59077006) is (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide.
What is the SMILES notation for (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The canonical SMILES for (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide is O=C1C[C@@H](C(=O)Nc2ccccc2C(Nc2ccccn2)C(c2ccccn2)C(O)c2ccccc2)NC(=O)N1.
What is the InChIKey of (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
The InChIKey is RAWKOKCBDDUIPK-ZOCRFEQASA-N. The full InChI is InChI=1S/C30H28N6O4/c37-25-18-23(34-30(40)36-25)29(39)33-21-13-5-4-12-20(21)27(35-24-15-7-9-17-32-24)26(22-14-6-8-16-31-22)28(38)19-10-2-1-3-11-19/h1-17,23,26-28,38H,18H2,(H,32,35)(H,33,39)(H2,34,36,37,40)/t23-,26?,27?,28?/m0/s1.
What are the key properties of (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide?
(4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide has a molecular weight of 536.59 g/mol, XLogP of 3.68, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-[3-hydroxy-3-phenyl-2-pyridin-2-yl-1-(pyridin-2-ylamino)propyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide is sourced from PubChem (CID 59077006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).