(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

C35H40N6O6 — CID 10841823

IUPAC(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESNCCC[C@@H]1C(=O)N[C@H](c2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C35H40N6O6/c36-18-4-8-29-33(45)39-31(25-14-12-24(13-15-25)23-6-2-1-3-7-23)35(47)40-19-5-9-28(40)32(44)38-21-30(43)41(29)34(46)27(37)20-22-10-16-26(42)17-11-22/h1-3,6-7,10-17,27-29,31,42H,4-5,8-9,18-21,36-37H2,(H,38,44)(H,39,45)/t27-,28+,29+,31+/m0/s1
InChIKeyWKXAXXARFABNER-OBORMVJTSA-N
MW640.74 g/mol
LogP1.37
Rot. Bonds8

About (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone

(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (PubChem CID 10841823) has the molecular formula C35H40N6O6 and a molecular weight of 640.74 g/mol. Its IUPAC name is (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
PubChem CID10841823
Molecular FormulaC35H40N6O6
Molecular Weight640.74 g/mol
Exact Mass640.30
IUPAC Name(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone
SMILESNCCC[C@@H]1C(=O)N[C@H](c2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIInChI=1S/C35H40N6O6/c36-18-4-8-29-33(45)39-31(25-14-12-24(13-15-25)23-6-2-1-3-7-23)35(47)40-19-5-9-28(40)32(44)38-21-30(43)41(29)34(46)27(37)20-22-10-16-26(42)17-11-22/h1-3,6-7,10-17,27-29,31,42H,4-5,8-9,18-21,36-37H2,(H,38,44)(H,39,45)/t27-,28+,29+,31+/m0/s1
InChIKeyWKXAXXARFABNER-OBORMVJTSA-N
XLogP1.37
TPSA188.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.74
LogP ≤ 51.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

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CID 10534039
(2S)-2-amino-N-[(3S,6R,12S,18S,21R,27S)-21-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,18-dibenzyl-2,5,11,17,20,26-hexaoxo-1,4,10,16,19,25-hexazatricyclo[25.3.0.012,16]triacontan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10581932
(2S)-2-amino-N-[(3S,6R,12R)-3-benzyl-2,5,11-trioxo-1,4,10-triazabicyclo[10.3.0]pentadecan-6-yl]-3-(4-hydroxyphenyl)propanamide
CID 10815848
(2S)-2-amino-3-(4-hydroxyphenyl)-1-[(2S)-2-(3-phenylphenyl)piperidin-1-yl]propan-1-one
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(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
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(3S,8aR)-2-[(2R)-2-amino-3-(4-hydroxyphenyl)propanoyl]-3-methyl-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-4-one;hydrochloride
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(3S,6S,9S,12S,18S)-6-(4-aminobutyl)-3,12-bis[(4-hydroxyphenyl)methyl]-9-(1H-indol-3-ylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
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4-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-cyclohexylpiperazin-2-one
CID 118775809

Frequently Asked Questions

What is the IUPAC name of (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The IUPAC name of (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone (CID 10841823) is (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The canonical SMILES for (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is NCCC[C@@H]1C(=O)N[C@H](c2ccc(-c3ccccc3)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N1C(=O)[C@@H](N)Cc1ccc(O)cc1.
What is the InChIKey of (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
The InChIKey is WKXAXXARFABNER-OBORMVJTSA-N. The full InChI is InChI=1S/C35H40N6O6/c36-18-4-8-29-33(45)39-31(25-14-12-24(13-15-25)23-6-2-1-3-7-23)35(47)40-19-5-9-28(40)32(44)38-21-30(43)41(29)34(46)27(37)20-22-10-16-26(42)17-11-22/h1-3,6-7,10-17,27-29,31,42H,4-5,8-9,18-21,36-37H2,(H,38,44)(H,39,45)/t27-,28+,29+,31+/m0/s1.
What are the key properties of (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone?
(3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone has a molecular weight of 640.74 g/mol, XLogP of 1.37, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,12R)-7-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-6-(3-aminopropyl)-3-(4-phenylphenyl)-1,4,7,10-tetrazabicyclo[10.3.0]pentadecane-2,5,8,11-tetrone is sourced from PubChem (CID 10841823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).