2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid

About 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid

2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid (PubChem CID 69046114) has the molecular formula C27H45ClN4O5 and a molecular weight of 541.13 g/mol. Its IUPAC name is 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid.

Molecular Properties

Compound Name	2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
PubChem CID	69046114
Molecular Formula	C27H45ClN4O5
Molecular Weight	541.13 g/mol
Exact Mass	540.31
IUPAC Name	2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid
SMILES	CC(C)C[C@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1)[C@H](O)CNC(C)(C)C
InChI	InChI=1S/C27H45ClN4O5/c1-18(2)14-22(23(33)16-30-27(3,4)5)31-25(34)32-12-7-9-20(17-32)24(37-13-11-29-26(35)36)19-8-6-10-21(28)15-19/h6,8,10,15,18,20,22-24,29-30,33H,7,9,11-14,16-17H2,1-5H3,(H,31,34)(H,35,36)/t20-,22+,23-,24+/m1/s1
InChIKey	HZGJJBVJLJNZDC-ONTLXTELSA-N
XLogP	4.25
TPSA	123.16 Å²
H-Bond Donors	5
H-Bond Acceptors	5
Rotatable Bonds	12
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.13
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

The IUPAC name of 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid (CID 69046114) is 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid.

What is the SMILES notation for 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

The canonical SMILES for 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid is CC(C)C[C@H](NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)O)c2cccc(Cl)c2)C1)[C@H](O)CNC(C)(C)C.

What is the InChIKey of 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

The InChIKey is HZGJJBVJLJNZDC-ONTLXTELSA-N. The full InChI is InChI=1S/C27H45ClN4O5/c1-18(2)14-22(23(33)16-30-27(3,4)5)31-25(34)32-12-7-9-20(17-32)24(37-13-11-29-26(35)36)19-8-6-10-21(28)15-19/h6,8,10,15,18,20,22-24,29-30,33H,7,9,11-14,16-17H2,1-5H3,(H,31,34)(H,35,36)/t20-,22+,23-,24+/m1/s1.

What are the key properties of 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid?

2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid has a molecular weight of 541.13 g/mol, XLogP of 4.25, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(R)-[(3R)-1-[[(2R,3S)-1-(tert-butylamino)-2-hydroxy-5-methylhexan-3-yl]carbamoyl]piperidin-3-yl]-(3-chlorophenyl)methoxy]ethylcarbamic acid is sourced from PubChem (CID 69046114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).