(3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone

C59H69N9O8 — CID 10328693

IUPAC(3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C59H69N9O8/c1-38(69)53-59(76)66-46(32-39-18-8-5-9-19-39)54(71)61-31-17-4-3-14-26-52(70)62-47(33-40-20-10-6-11-21-40)55(72)63-48(34-41-22-12-7-13-23-41)56(73)65-50(36-43-37-68(2)51-25-16-15-24-45(43)51)57(74)64-49(58(75)67-53)35-42-27-29-44(60)30-28-42/h5-13,15-16,18-25,27-30,37-38,46-50,53,69H,3-4,14,17,26,31-36,60H2,1-2H3,(H,61,71)(H,62,70)(H,63,72)(H,64,74)(H,65,73)(H,66,76)(H,67,75)/t38-,46+,47+,48+,49+,50+,53+/m1/s1
InChIKeyHBAYUYTVUTTXMF-NENAOICTSA-N
MW1032.26 g/mol
LogP3.64
Rot. Bonds11

About (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone

(3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone (PubChem CID 10328693) has the molecular formula C59H69N9O8 and a molecular weight of 1032.26 g/mol. Its IUPAC name is (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone.

Molecular Properties

Compound Name(3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone
PubChem CID10328693
Molecular FormulaC59H69N9O8
Molecular Weight1032.26 g/mol
Exact Mass1031.53
IUPAC Name(3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@H](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O
InChIInChI=1S/C59H69N9O8/c1-38(69)53-59(76)66-46(32-39-18-8-5-9-19-39)54(71)61-31-17-4-3-14-26-52(70)62-47(33-40-20-10-6-11-21-40)55(72)63-48(34-41-22-12-7-13-23-41)56(73)65-50(36-43-37-68(2)51-25-16-15-24-45(43)51)57(74)64-49(58(75)67-53)35-42-27-29-44(60)30-28-42/h5-13,15-16,18-25,27-30,37-38,46-50,53,69H,3-4,14,17,26,31-36,60H2,1-2H3,(H,61,71)(H,62,70)(H,63,72)(H,64,74)(H,65,73)(H,66,76)(H,67,75)/t38-,46+,47+,48+,49+,50+,53+/m1/s1
InChIKeyHBAYUYTVUTTXMF-NENAOICTSA-N
XLogP3.64
TPSA254.88 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.26
LogP ≤ 53.64
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?
The IUPAC name of (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone (CID 10328693) is (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-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,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?
The canonical SMILES for (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-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](Cc2ccc(N)cc2)NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCCNC(=O)[C@H](Cc2ccccc2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?
The InChIKey is HBAYUYTVUTTXMF-NENAOICTSA-N. The full InChI is InChI=1S/C59H69N9O8/c1-38(69)53-59(76)66-46(32-39-18-8-5-9-19-39)54(71)61-31-17-4-3-14-26-52(70)62-47(33-40-20-10-6-11-21-40)55(72)63-48(34-41-22-12-7-13-23-41)56(73)65-50(36-43-37-68(2)51-25-16-15-24-45(43)51)57(74)64-49(58(75)67-53)35-42-27-29-44(60)30-28-42/h5-13,15-16,18-25,27-30,37-38,46-50,53,69H,3-4,14,17,26,31-36,60H2,1-2H3,(H,61,71)(H,62,70)(H,63,72)(H,64,74)(H,65,73)(H,66,76)(H,67,75)/t38-,46+,47+,48+,49+,50+,53+/m1/s1.
What are the key properties of (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone?
(3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone has a molecular weight of 1032.26 g/mol, XLogP of 3.64, 11 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,15S,18S)-9-[(4-aminophenyl)methyl]-3,15,18-tribenzyl-6-[(1R)-1-hydroxyethyl]-12-[(1-methylindol-3-yl)methyl]-1,4,7,10,13,16,19-heptazacyclohexacosane-2,5,8,11,14,17,20-heptone is sourced from PubChem (CID 10328693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).