N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide

C28H32N4O4 — CID 58124563

IUPACN-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2cccc3ccccc23)c2ccccc12)C(=O)NC[C@H](O)CO
InChIInChI=1S/C28H32N4O4/c1-28(2,3)25(27(36)29-15-20(34)17-33)30-26(35)24-22-13-6-7-14-23(22)32(31-24)16-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,20,25,33-34H,15-17H2,1-3H3,(H,29,36)(H,30,35)/t20-,25+/m0/s1
InChIKeyUAWNGOMBXMQHAG-NBGIEHNGSA-N
MW488.59 g/mol
LogP2.85
Rot. Bonds8

About N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide

N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide (PubChem CID 58124563) has the molecular formula C28H32N4O4 and a molecular weight of 488.59 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide
PubChem CID58124563
Molecular FormulaC28H32N4O4
Molecular Weight488.59 g/mol
Exact Mass488.24
IUPAC NameN-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide
SMILESCC(C)(C)[C@H](NC(=O)c1nn(Cc2cccc3ccccc23)c2ccccc12)C(=O)NC[C@H](O)CO
InChIInChI=1S/C28H32N4O4/c1-28(2,3)25(27(36)29-15-20(34)17-33)30-26(35)24-22-13-6-7-14-23(22)32(31-24)16-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,20,25,33-34H,15-17H2,1-3H3,(H,29,36)(H,30,35)/t20-,25+/m0/s1
InChIKeyUAWNGOMBXMQHAG-NBGIEHNGSA-N
XLogP2.85
TPSA116.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide (CID 58124563) is N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide is CC(C)(C)[C@H](NC(=O)c1nn(Cc2cccc3ccccc23)c2ccccc12)C(=O)NC[C@H](O)CO.
What is the InChIKey of N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide?
The InChIKey is UAWNGOMBXMQHAG-NBGIEHNGSA-N. The full InChI is InChI=1S/C28H32N4O4/c1-28(2,3)25(27(36)29-15-20(34)17-33)30-26(35)24-22-13-6-7-14-23(22)32(31-24)16-19-11-8-10-18-9-4-5-12-21(18)19/h4-14,20,25,33-34H,15-17H2,1-3H3,(H,29,36)(H,30,35)/t20-,25+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide?
N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide has a molecular weight of 488.59 g/mol, XLogP of 2.85, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2S)-2,3-dihydroxypropyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-1-(naphthalen-1-ylmethyl)indazole-3-carboxamide is sourced from PubChem (CID 58124563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).