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

C31H47N5O7 — CID 56662148

IUPAC7-[(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
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C31H47N5O7/c1-4-20(2)27-31(41)36-18-10-9-12-25(36)30(40)32-23(11-7-5-6-8-13-26(37)35-42)28(38)33-24(29(39)34-27)19-21-14-16-22(43-3)17-15-21/h14-17,20,23-25,27,42H,4-13,18-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t20-,23+,24-,25-,27+/m1/s1
InChIKeyIDNMSLGHIWCDPW-JNKSKZIFSA-N
MW601.75 g/mol
LogP1.98
Rot. Bonds12

About 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

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 (PubChem CID 56662148) has the molecular formula C31H47N5O7 and a molecular weight of 601.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[(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
PubChem CID56662148
Molecular FormulaC31H47N5O7
Molecular Weight601.75 g/mol
Exact Mass601.35
IUPAC Name7-[(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
SMILESCC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
InChIInChI=1S/C31H47N5O7/c1-4-20(2)27-31(41)36-18-10-9-12-25(36)30(40)32-23(11-7-5-6-8-13-26(37)35-42)28(38)33-24(29(39)34-27)19-21-14-16-22(43-3)17-15-21/h14-17,20,23-25,27,42H,4-13,18-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t20-,23+,24-,25-,27+/m1/s1
InChIKeyIDNMSLGHIWCDPW-JNKSKZIFSA-N
XLogP1.98
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.75
LogP ≤ 51.98
H-Bond Donors ≤ 55
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
6-[(3S,6R,9S,12R)-6-benzyl-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide
CID 59894799
(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
6-[(3R,6S,9S,12S)-3,6-dibenzyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]-N-hydroxyhexanamide;methylidenevanadium
CID 159946650
methyl 6-[(3S,6S,9S)-3-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]hexanoate
CID 59061149
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O.
What is the InChIKey of 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?
The InChIKey is IDNMSLGHIWCDPW-JNKSKZIFSA-N. The full InChI is InChI=1S/C31H47N5O7/c1-4-20(2)27-31(41)36-18-10-9-12-25(36)30(40)32-23(11-7-5-6-8-13-26(37)35-42)28(38)33-24(29(39)34-27)19-21-14-16-22(43-3)17-15-21/h14-17,20,23-25,27,42H,4-13,18-19H2,1-3H3,(H,32,40)(H,33,38)(H,34,39)(H,35,37)/t20-,23+,24-,25-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 601.75 g/mol, XLogP of 1.98, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56662148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).