benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate

C60H100N8O12 — CID 10701427

About benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate

benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate (PubChem CID 10701427) has the molecular formula C60H100N8O12 and a molecular weight of 1125.50 g/mol. Its IUPAC name is benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate.

Molecular Properties

• Compound Name: benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate
• PubChem CID: 10701427
• Molecular Formula: C60H100N8O12
• Molecular Weight: 1125.50 g/mol
• Exact Mass: 1124.75
• IUPAC Name: benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate
• SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC1=O
• InChI: InChI=1S/C60H100N8O12/c1-13-41(12)53-60(78)80-43(27-23-18-16-14-15-17-20-24-36(2)3)33-50(70)62-44(28-29-49(61)69)54(72)63-45(30-37(4)5)55(73)64-46(31-38(6)7)57(75)67-52(40(10)11)59(77)66-48(34-51(71)79-35-42-25-21-19-22-26-42)56(74)65-47(32-39(8)9)58(76)68-53/h19,21-22,25-26,36-41,43-48,52-53H,13-18,20,23-24,27-35H2,1-12H3,(H2,61,69)(H,62,70)(H,63,72)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,76)/t41-,43+,44-,45-,46+,47+,48-,52-,53-/m0/s1
• InChIKey: YLWVGUKISDLCKK-JTFKELKSSA-N
• XLogP: 6.10
• TPSA: 299.39 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1125.50
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	8
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 benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate?

The IUPAC name of benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate (CID 10701427) is benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate.

What is the SMILES notation for benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate?

The canonical SMILES for benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate is CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OCc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)C[C@@H](CCCCCCCCCC(C)C)OC1=O.

What is the InChIKey of benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate?

The InChIKey is YLWVGUKISDLCKK-JTFKELKSSA-N. The full InChI is InChI=1S/C60H100N8O12/c1-13-41(12)53-60(78)80-43(27-23-18-16-14-15-17-20-24-36(2)3)33-50(70)62-44(28-29-49(61)69)54(72)63-45(30-37(4)5)55(73)64-46(31-38(6)7)57(75)67-52(40(10)11)59(77)66-48(34-51(71)79-35-42-25-21-19-22-26-42)56(74)65-47(32-39(8)9)58(76)68-53/h19,21-22,25-26,36-41,43-48,52-53H,13-18,20,23-24,27-35H2,1-12H3,(H2,61,69)(H,62,70)(H,63,72)(H,64,73)(H,65,74)(H,66,77)(H,67,75)(H,68,76)/t41-,43+,44-,45-,46+,47+,48-,52-,53-/m0/s1.

What are the key properties of benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate?

benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate has a molecular weight of 1125.50 g/mol, XLogP of 6.10, 26 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[(3S,6R,9S,12S,15R,18S,21S,25R)-21-(3-amino-3-oxopropyl)-3-[(2S)-butan-2-yl]-6,15,18-tris(2-methylpropyl)-25-(10-methylundecyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-9-yl]acetate is sourced from PubChem (CID 10701427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).