(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone

C52H66N10O8S — CID 10260381

About (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone (PubChem CID 10260381) has the molecular formula C52H66N10O8S and a molecular weight of 991.23 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

• Compound Name: (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone
• PubChem CID: 10260381
• Molecular Formula: C52H66N10O8S
• Molecular Weight: 991.23 g/mol
• Exact Mass: 990.48
• IUPAC Name: (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone
• SMILES: C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C52H66N10O8S/c1-33(63)46-52(70)61-41(26-34-16-6-4-7-17-34)47(65)54-25-15-3-2-10-23-45(64)57-42(27-35-18-8-5-9-19-35)49(67)60-44(29-37-31-71-32-56-37)51(69)59-43(28-36-30-55-39-21-12-11-20-38(36)39)50(68)58-40(48(66)62-46)22-13-14-24-53/h4-9,11-12,16-21,30-33,40-44,46,55,63H,2-3,10,13-15,22-29,53H2,1H3,(H,54,65)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,70)(H,62,66)/t33-,40+,41+,42+,43-,44+,46+/m1/s1
• InChIKey: BLZCHCUHHHWGCZ-HKFKDYORSA-N
• XLogP: 2.39
• TPSA: 278.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	991.23
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?

The IUPAC name of (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone (CID 10260381) is (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone.

What is the SMILES notation for (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?

The canonical SMILES for (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone is C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cscn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?

The InChIKey is BLZCHCUHHHWGCZ-HKFKDYORSA-N. The full InChI is InChI=1S/C52H66N10O8S/c1-33(63)46-52(70)61-41(26-34-16-6-4-7-17-34)47(65)54-25-15-3-2-10-23-45(64)57-42(27-35-18-8-5-9-19-35)49(67)60-44(29-37-31-71-32-56-37)51(69)59-43(28-36-30-55-39-21-12-11-20-38(36)39)50(68)58-40(48(66)62-46)22-13-14-24-53/h4-9,11-12,16-21,30-33,40-44,46,55,63H,2-3,10,13-15,22-29,53H2,1H3,(H,54,65)(H,57,64)(H,58,68)(H,59,69)(H,60,67)(H,61,70)(H,62,66)/t33-,40+,41+,42+,43-,44+,46+/m1/s1.

What are the key properties of (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?

(3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone has a molecular weight of 991.23 g/mol, XLogP of 2.39, 13 rotatable bonds, 10 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12R,15S,18S)-9-(4-aminobutyl)-3,18-dibenzyl-6-[(1R)-1-hydroxyethyl]-12-(1H-indol-3-ylmethyl)-15-(1,3-thiazol-4-ylmethyl)-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 10260381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).