N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide

C30H45N5O7 — CID 56662147

IUPACN-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C30H45N5O7/c1-5-19(2)26-30(40)34-16-8-7-11-25(34)29(39)31-23(10-6-9-17-35(41)20(3)36)27(37)32-24(28(38)33-26)18-21-12-14-22(42-4)15-13-21/h12-15,19,23-26,41H,5-11,16-18H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)/t19-,23+,24-,25+,26+/m1/s1
InChIKeyVAPCKGJQNDLKMF-GGJIVPGBSA-N
MW587.72 g/mol
LogP1.54
Rot. Bonds10

About N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide

N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide (PubChem CID 56662147) has the molecular formula C30H45N5O7 and a molecular weight of 587.72 g/mol. Its IUPAC name is N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide
PubChem CID56662147
Molecular FormulaC30H45N5O7
Molecular Weight587.72 g/mol
Exact Mass587.33
IUPAC NameN-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H]2CCCCN2C1=O
InChIInChI=1S/C30H45N5O7/c1-5-19(2)26-30(40)34-16-8-7-11-25(34)29(39)31-23(10-6-9-17-35(41)20(3)36)27(37)32-24(28(38)33-26)18-21-12-14-22(42-4)15-13-21/h12-15,19,23-26,41H,5-11,16-18H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)/t19-,23+,24-,25+,26+/m1/s1
InChIKeyVAPCKGJQNDLKMF-GGJIVPGBSA-N
XLogP1.54
TPSA157.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.72
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[5-[(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide
CID 56662146
N-[5-[3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyacetamide
CID 74992794
N-[5-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl]-N-hydroxyformamide
CID 56682532
6-[(3S,6R,9S)-3-butan-2-yl-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyhexanamide
CID 11621259
7-[(3S,6R,9S,12R)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]-N-hydroxyheptanamide
CID 56662148
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7R)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 124871897
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[(7S)-7-hydroxy-6-oxooctyl]-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 98789154
(3S,6S,9S,12R)-6-benzyl-3-[(2S)-butan-2-yl]-9-[6-[(2R)-oxiran-2-yl]-6-oxohexyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
CID 162895854
(3R,6R,9S,12R)-3-butan-2-yl-2,5,8,11-tetraoxo-9-[4-(sulfamoylamino)butyl]-6-[[4-(trifluoromethyl)phenyl]methyl]-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane
CID 59028842
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-9-(6-oxooctyl)-6-(2-phenylacetyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
CID 102015433
S-[5-[(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]pentyl] ethanethioate
CID 101068917
(2-chlorophenyl)methyl N-[4-[(1R,8S,11R,17S,20R,23S)-20-benzyl-23-butan-2-yl-2,9,12,18,21,24-hexaoxo-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosan-11-yl]butyl]carbamate
CID 10328291

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide?
The IUPAC name of N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide (CID 56662147) is N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide.
What is the SMILES notation for N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide?
The canonical SMILES for N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCN(O)C(C)=O)NC(=O)[C@@H]2CCCCN2C1=O.
What is the InChIKey of N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide?
The InChIKey is VAPCKGJQNDLKMF-GGJIVPGBSA-N. The full InChI is InChI=1S/C30H45N5O7/c1-5-19(2)26-30(40)34-16-8-7-11-25(34)29(39)31-23(10-6-9-17-35(41)20(3)36)27(37)32-24(28(38)33-26)18-21-12-14-22(42-4)15-13-21/h12-15,19,23-26,41H,5-11,16-18H2,1-4H3,(H,31,39)(H,32,37)(H,33,38)/t19-,23+,24-,25+,26+/m1/s1.
What are the key properties of N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide?
N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide has a molecular weight of 587.72 g/mol, XLogP of 1.54, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3S,6R,9S,12S)-3-[(2R)-butan-2-yl]-6-[(4-methoxyphenyl)methyl]-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.4.0]hexadecan-9-yl]butyl]-N-hydroxyacetamide is sourced from PubChem (CID 56662147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).