4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid

C32H42N4O4 — CID 58625078

IUPAC4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCC(C(=O)O)CC1
InChIInChI=1S/C32H42N4O4/c1-35(25-14-12-23(13-15-25)31(38)39)30(37)19-18-29(22-8-4-2-5-9-22)36-21-24-20-27(16-17-28(24)34-32(36)33)40-26-10-6-3-7-11-26/h3,6-7,10-11,16-17,20,22-23,25,29H,2,4-5,8-9,12-15,18-19,21H2,1H3,(H2,33,34)(H,38,39)/t23?,25?,29-/m0/s1
InChIKeyQZACRAOIECNKDH-VDNFTXHKSA-N
MW546.71 g/mol
LogP6.07
Rot. Bonds9

About 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid

4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid (PubChem CID 58625078) has the molecular formula C32H42N4O4 and a molecular weight of 546.71 g/mol. Its IUPAC name is 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid
PubChem CID58625078
Molecular FormulaC32H42N4O4
Molecular Weight546.71 g/mol
Exact Mass546.32
IUPAC Name4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid
SMILESCN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCC(C(=O)O)CC1
InChIInChI=1S/C32H42N4O4/c1-35(25-14-12-23(13-15-25)31(38)39)30(37)19-18-29(22-8-4-2-5-9-22)36-21-24-20-27(16-17-28(24)34-32(36)33)40-26-10-6-3-7-11-26/h3,6-7,10-11,16-17,20,22-23,25,29H,2,4-5,8-9,12-15,18-19,21H2,1H3,(H2,33,34)(H,38,39)/t23?,25?,29-/m0/s1
InChIKeyQZACRAOIECNKDH-VDNFTXHKSA-N
XLogP6.07
TPSA108.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.71
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid (CID 58625078) is 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid is CN(C(=O)CC[C@@H](C1CCCCC1)N1Cc2cc(Oc3ccccc3)ccc2N=C1N)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid?
The InChIKey is QZACRAOIECNKDH-VDNFTXHKSA-N. The full InChI is InChI=1S/C32H42N4O4/c1-35(25-14-12-23(13-15-25)31(38)39)30(37)19-18-29(22-8-4-2-5-9-22)36-21-24-20-27(16-17-28(24)34-32(36)33)40-26-10-6-3-7-11-26/h3,6-7,10-11,16-17,20,22-23,25,29H,2,4-5,8-9,12-15,18-19,21H2,1H3,(H2,33,34)(H,38,39)/t23?,25?,29-/m0/s1.
What are the key properties of 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid?
4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid has a molecular weight of 546.71 g/mol, XLogP of 6.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-(2-amino-6-phenoxy-4H-quinazolin-3-yl)-4-cyclohexylbutanoyl]-methylamino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58625078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).