(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide

C28H46N2O5 — CID 15172799

About (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide

(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide (PubChem CID 15172799) has the molecular formula C28H46N2O5 and a molecular weight of 490.69 g/mol. Its IUPAC name is (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
• PubChem CID: 15172799
• Molecular Formula: C28H46N2O5
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.34
• IUPAC Name: (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide
• SMILES: CCNC(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
• InChI: InChI=1S/C28H46N2O5/c1-5-29-28(34)25(18-22-14-10-7-11-15-22)35-20(4)27(33)30-23(17-21-12-8-6-9-13-21)26(32)24(31)16-19(2)3/h7,10-11,14-15,19-21,23-26,31-32H,5-6,8-9,12-13,16-18H2,1-4H3,(H,29,34)(H,30,33)/t20-,23-,24-,25-,26+/m0/s1
• InChIKey: JJBDIVLVJYMPCP-KLSDWBHSSA-N
• XLogP: 3.36
• TPSA: 107.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide?

The IUPAC name of (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide (CID 15172799) is (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide.

What is the SMILES notation for (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide?

The canonical SMILES for (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide is CCNC(=O)[C@H](Cc1ccccc1)O[C@@H](C)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C.

What is the InChIKey of (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide?

The InChIKey is JJBDIVLVJYMPCP-KLSDWBHSSA-N. The full InChI is InChI=1S/C28H46N2O5/c1-5-29-28(34)25(18-22-14-10-7-11-15-22)35-20(4)27(33)30-23(17-21-12-8-6-9-13-21)26(32)24(31)16-19(2)3/h7,10-11,14-15,19-21,23-26,31-32H,5-6,8-9,12-13,16-18H2,1-4H3,(H,29,34)(H,30,33)/t20-,23-,24-,25-,26+/m0/s1.

What are the key properties of (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide?

(2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide has a molecular weight of 490.69 g/mol, XLogP of 3.36, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2S)-1-[[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxopropan-2-yl]oxy-N-ethyl-3-phenylpropanamide is sourced from PubChem (CID 15172799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).