(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride

C39H47ClN6O8 — CID 10197272

About (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride

(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride (PubChem CID 10197272) has the molecular formula C39H47ClN6O8 and a molecular weight of 763.29 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride
• PubChem CID: 10197272
• Molecular Formula: C39H47ClN6O8
• Molecular Weight: 763.29 g/mol
• Exact Mass: 762.31
• IUPAC Name: (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride
• SMILES: CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)O.Cl
• InChI: InChI=1S/C39H46N6O8.ClH/c1-3-5-9-15-44-21-41-27-13-10-14-28-32(27)34(44)23-19-45-30(33(23)42-28)17-25-24(36(45)48)20-52-38(51)39(25,4-2)53-31(46)18-29(37(49)50)43-35(47)26(40)16-22-11-7-6-8-12-22;/h10,13-14,17,21-22,26,29H,3-9,11-12,15-16,18-20,40H2,1-2H3,(H,43,47)(H,49,50);1H/t26-,29-,39-;/m0./s1
• InChIKey: POYSKRYWZBNTIQ-LRDHZEJVSA-N
• XLogP: 4.98
• TPSA: 195.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.29
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride?

The IUPAC name of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride (CID 10197272) is (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride.

What is the SMILES notation for (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride?

The canonical SMILES for (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride is CCCCCN1C=Nc2cccc3nc4c(c1c23)Cn1c-4cc2c(c1=O)COC(=O)[C@@]2(CC)OC(=O)C[C@H](NC(=O)[C@@H](N)CC1CCCCC1)C(=O)O.Cl.

What is the InChIKey of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride?

The InChIKey is POYSKRYWZBNTIQ-LRDHZEJVSA-N. The full InChI is InChI=1S/C39H46N6O8.ClH/c1-3-5-9-15-44-21-41-27-13-10-14-28-32(27)34(44)23-19-45-30(33(23)42-28)17-25-24(36(45)48)20-52-38(51)39(25,4-2)53-31(46)18-29(37(49)50)43-35(47)26(40)16-22-11-7-6-8-12-22;/h10,13-14,17,21-22,26,29H,3-9,11-12,15-16,18-20,40H2,1-2H3,(H,43,47)(H,49,50);1H/t26-,29-,39-;/m0./s1.

What are the key properties of (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride?

(2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride has a molecular weight of 763.29 g/mol, XLogP of 4.98, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-amino-3-cyclohexylpropanoyl]amino]-4-[[(10S)-10-ethyl-5,9-dioxo-23-pentyl-8-oxa-4,15,21,23-tetrazahexacyclo[14.7.1.02,14.04,13.06,11.020,24]tetracosa-1,6(11),12,14,16(24),17,19,21-octaen-10-yl]oxy]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 10197272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).