(1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide

C24H29N5O4 — CID 154705791

IUPAC(1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide
SMILESN[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O
InChIInChI=1S/C24H29N5O4/c25-20-10-4-9-18(21(20)30)22(31)27-13-15-12-19(15)23(32)29(17-8-5-11-26-14-17)24(33)28-16-6-2-1-3-7-16/h1-3,5-8,11,14-15,18-21,30H,4,9-10,12-13,25H2,(H,27,31)(H,28,33)/t15-,18-,19+,20+,21-/m0/s1
InChIKeyHQBJAPVEYCBBAR-FSIJUFHLSA-N
MW451.53 g/mol
LogP1.89
Rot. Bonds6

About (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide

(1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide (PubChem CID 154705791) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide
PubChem CID154705791
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name(1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide
SMILESN[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O
InChIInChI=1S/C24H29N5O4/c25-20-10-4-9-18(21(20)30)22(31)27-13-15-12-19(15)23(32)29(17-8-5-11-26-14-17)24(33)28-16-6-2-1-3-7-16/h1-3,5-8,11,14-15,18-21,30H,4,9-10,12-13,25H2,(H,27,31)(H,28,33)/t15-,18-,19+,20+,21-/m0/s1
InChIKeyHQBJAPVEYCBBAR-FSIJUFHLSA-N
XLogP1.89
TPSA137.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide (CID 154705791) is (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide is N[C@@H]1CCC[C@H](C(=O)NC[C@@H]2C[C@H]2C(=O)N(C(=O)Nc2ccccc2)c2cccnc2)[C@@H]1O.
What is the InChIKey of (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is HQBJAPVEYCBBAR-FSIJUFHLSA-N. The full InChI is InChI=1S/C24H29N5O4/c25-20-10-4-9-18(21(20)30)22(31)27-13-15-12-19(15)23(32)29(17-8-5-11-26-14-17)24(33)28-16-6-2-1-3-7-16/h1-3,5-8,11,14-15,18-21,30H,4,9-10,12-13,25H2,(H,27,31)(H,28,33)/t15-,18-,19+,20+,21-/m0/s1.
What are the key properties of (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide?
(1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 451.53 g/mol, XLogP of 1.89, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R)-3-amino-2-hydroxy-N-[[(1R,2R)-2-[phenylcarbamoyl(pyridin-3-yl)carbamoyl]cyclopropyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 154705791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).