N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide

C66H93N9O21 — CID 102205079

IUPACN-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(C)=O)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C66H93N9O21/c1-38(76)72-44(23-15-19-27-69-61(79)40-32-49(87-4)56(94-11)50(33-40)88-5)64(82)74-46(25-17-21-29-71-63(81)42-36-53(91-8)58(96-13)54(37-42)92-9)66(84)75-45(24-16-20-28-70-62(80)41-34-51(89-6)57(95-12)52(35-41)90-7)65(83)73-43(59(67)77)22-14-18-26-68-60(78)39-30-47(85-2)55(93-10)48(31-39)86-3/h30-37,43-46H,14-29H2,1-13H3,(H2,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,81)(H,72,76)(H,73,83)(H,74,82)(H,75,84)/t43-,44-,45-,46-/m0/s1
InChIKeyQGODSEHLOVQZGZ-AXYJRABVSA-N
MW1348.51 g/mol
LogP3.94
Rot. Bonds44

About N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide

N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide (PubChem CID 102205079) has the molecular formula C66H93N9O21 and a molecular weight of 1348.51 g/mol. Its IUPAC name is N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
PubChem CID102205079
Molecular FormulaC66H93N9O21
Molecular Weight1348.51 g/mol
Exact Mass1347.65
IUPAC NameN-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(C)=O)C(N)=O)cc(OC)c1OC
InChIInChI=1S/C66H93N9O21/c1-38(76)72-44(23-15-19-27-69-61(79)40-32-49(87-4)56(94-11)50(33-40)88-5)64(82)74-46(25-17-21-29-71-63(81)42-36-53(91-8)58(96-13)54(37-42)92-9)66(84)75-45(24-16-20-28-70-62(80)41-34-51(89-6)57(95-12)52(35-41)90-7)65(83)73-43(59(67)77)22-14-18-26-68-60(78)39-30-47(85-2)55(93-10)48(31-39)86-3/h30-37,43-46H,14-29H2,1-13H3,(H2,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,81)(H,72,76)(H,73,83)(H,74,82)(H,75,84)/t43-,44-,45-,46-/m0/s1
InChIKeyQGODSEHLOVQZGZ-AXYJRABVSA-N
XLogP3.94
TPSA386.65 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds44
Heavy Atoms96
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001348.51
LogP ≤ 53.94
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide with MolForge

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Related Compounds

N-[(5R)-5-[[(2R)-2-[[(2R)-2-acetamido-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782850
N-[(5R)-6-amino-5-[[(2R)-2-[[(2R)-2,6-bis[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trihydroxybenzoyl)amino]hexanoyl]amino]-6-oxohexyl]-3,4,5-trihydroxybenzamide
CID 58782854
N-(4-amino-4-oxobutyl)-3,4,5-trimethoxybenzamide
CID 5235271
8-[(3,4,5-trimethoxybenzoyl)amino]octanoic acid
CID 22040273
6-[(3,4,5-trimethoxybenzoyl)amino]hexanoic acid
CID 30627
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]-6-[(2-iodoacetyl)amino]hexanoyl]amino]hexanamide
CID 134131007
N-(4-bromopentyl)-3,4,5-trimethoxybenzamide
CID 106131338
dimethyl-[3-[(3,4,5-trimethoxybenzoyl)amino]propyl]azanium
CID 2315963
N-[2-(2-ethylbutanoylamino)ethyl]-3,4,5-trimethoxybenzamide
CID 108538157
N-[3-(dimethylamino)propyl]-3,4,5-trimethoxybenzamide
CID 2315964
N-(3-amino-2-hydroxy-3-oxopropyl)-3,4,5-trimethoxybenzamide
CID 107261003

Frequently Asked Questions

What is the IUPAC name of N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide (CID 102205079) is N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCC[C@H](NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(=O)[C@H](CCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)NC(C)=O)C(N)=O)cc(OC)c1OC.
What is the InChIKey of N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide?
The InChIKey is QGODSEHLOVQZGZ-AXYJRABVSA-N. The full InChI is InChI=1S/C66H93N9O21/c1-38(76)72-44(23-15-19-27-69-61(79)40-32-49(87-4)56(94-11)50(33-40)88-5)64(82)74-46(25-17-21-29-71-63(81)42-36-53(91-8)58(96-13)54(37-42)92-9)66(84)75-45(24-16-20-28-70-62(80)41-34-51(89-6)57(95-12)52(35-41)90-7)65(83)73-43(59(67)77)22-14-18-26-68-60(78)39-30-47(85-2)55(93-10)48(31-39)86-3/h30-37,43-46H,14-29H2,1-13H3,(H2,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,81)(H,72,76)(H,73,83)(H,74,82)(H,75,84)/t43-,44-,45-,46-/m0/s1.
What are the key properties of N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide?
N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide has a molecular weight of 1348.51 g/mol, XLogP of 3.94, 44 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S)-5-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-[(3,4,5-trimethoxybenzoyl)amino]hexanoyl]amino]-6-amino-6-oxohexyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 102205079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).