N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide

C62H95N13O11 — CID 46227163

IUPACN-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C62H95N13O11/c1-35(2)31-45-55(79)70-47(33-40-17-11-10-12-18-40)61(85)74-29-15-21-49(74)57(81)72-51(37(5)6)59(83)67-44(20-14-28-64)54(78)69-46(32-36(3)4)56(80)71-48(34-41-23-25-42(26-24-41)65-39(9)76)62(86)75-30-16-22-50(75)58(82)73-52(38(7)8)60(84)66-43(19-13-27-63)53(77)68-45/h10-12,17-18,23-26,35-38,43-52H,13-16,19-22,27-34,63-64H2,1-9H3,(H,65,76)(H,66,84)(H,67,83)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52-/m0/s1
InChIKeyIOSUHWROHQGFTD-HXPNGXCOSA-N
MW1198.52 g/mol
LogP1.19
Rot. Bonds17

About N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide

N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide (PubChem CID 46227163) has the molecular formula C62H95N13O11 and a molecular weight of 1198.52 g/mol. Its IUPAC name is N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide
PubChem CID46227163
Molecular FormulaC62H95N13O11
Molecular Weight1198.52 g/mol
Exact Mass1197.73
IUPAC NameN-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1
InChIInChI=1S/C62H95N13O11/c1-35(2)31-45-55(79)70-47(33-40-17-11-10-12-18-40)61(85)74-29-15-21-49(74)57(81)72-51(37(5)6)59(83)67-44(20-14-28-64)54(78)69-46(32-36(3)4)56(80)71-48(34-41-23-25-42(26-24-41)65-39(9)76)62(86)75-30-16-22-50(75)58(82)73-52(38(7)8)60(84)66-43(19-13-27-63)53(77)68-45/h10-12,17-18,23-26,35-38,43-52H,13-16,19-22,27-34,63-64H2,1-9H3,(H,65,76)(H,66,84)(H,67,83)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52-/m0/s1
InChIKeyIOSUHWROHQGFTD-HXPNGXCOSA-N
XLogP1.19
TPSA354.56 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001198.52
LogP ≤ 51.19
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Analyze N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide (CID 46227163) is N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(C[C@@H]2NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C2=O)cc1.
What is the InChIKey of N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide?
The InChIKey is IOSUHWROHQGFTD-HXPNGXCOSA-N. The full InChI is InChI=1S/C62H95N13O11/c1-35(2)31-45-55(79)70-47(33-40-17-11-10-12-18-40)61(85)74-29-15-21-49(74)57(81)72-51(37(5)6)59(83)67-44(20-14-28-64)54(78)69-46(32-36(3)4)56(80)71-48(34-41-23-25-42(26-24-41)65-39(9)76)62(86)75-30-16-22-50(75)58(82)73-52(38(7)8)60(84)66-43(19-13-27-63)53(77)68-45/h10-12,17-18,23-26,35-38,43-52H,13-16,19-22,27-34,63-64H2,1-9H3,(H,65,76)(H,66,84)(H,67,83)(H,68,77)(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,82)/t43-,44-,45-,46-,47-,48-,49-,50-,51+,52-/m0/s1.
What are the key properties of N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide?
N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide has a molecular weight of 1198.52 g/mol, XLogP of 1.19, 17 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(3S,6S,9S,12S,15S,21S,24S,27S,30S,33S)-9,27-bis(3-aminopropyl)-21-benzyl-6,24-bis(2-methylpropyl)-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-3-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 46227163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).