(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

C27H37N7O7 — CID 135083948

IUPAC(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2[C@@H](O)[C@H](O)CNN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C27H37N7O7/c1-4-14(2)21-25(38)32-19(10-16-11-28-13-29-16)27(40)34-22(23(36)20(35)12-30-34)26(39)31-18(24(37)33-21)9-15-5-7-17(41-3)8-6-15/h5-8,11,13-14,18-23,30,35-36H,4,9-10,12H2,1-3H3,(H,28,29)(H,31,39)(H,32,38)(H,33,37)/t14?,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyNNIBMMQVFDWAAF-HFKUEADKSA-N
MW571.64 g/mol
LogP-1.85
Rot. Bonds7

About (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone

(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (PubChem CID 135083948) has the molecular formula C27H37N7O7 and a molecular weight of 571.64 g/mol. Its IUPAC name is (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.

Molecular Properties

Compound Name(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
PubChem CID135083948
Molecular FormulaC27H37N7O7
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
SMILESCCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2[C@@H](O)[C@H](O)CNN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIInChI=1S/C27H37N7O7/c1-4-14(2)21-25(38)32-19(10-16-11-28-13-29-16)27(40)34-22(23(36)20(35)12-30-34)26(39)31-18(24(37)33-21)9-15-5-7-17(41-3)8-6-15/h5-8,11,13-14,18-23,30,35-36H,4,9-10,12H2,1-3H3,(H,28,29)(H,31,39)(H,32,38)(H,33,37)/t14?,18-,19-,20+,21-,22-,23-/m0/s1
InChIKeyNNIBMMQVFDWAAF-HFKUEADKSA-N
XLogP-1.85
TPSA198.01 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 5-1.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone with MolForge

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Related Compounds

3-(1H-imidazol-5-ylmethyl)-6-[(4-methoxyphenyl)methyl]piperazine-2,5-dione
CID 14185458
(3S,6S)-3-[(2S)-butan-2-yl]-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione
CID 131941712
(3S,6S,9S,12R,15S,18S,21S,24S,27R,30S,33S)-21-[(2S)-butan-2-yl]-6,9,18,30-tetrakis(hydroxymethyl)-15,24-bis[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-5-ylmethyl)-3-methyl-12,27-bis(sulfanylmethyl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
CID 177381681
(1R,8S,11R,17S,20R,23S)-23-[(2R)-butan-2-yl]-11-(1H-imidazol-5-ylmethyl)-20-(naphthalen-2-ylmethyl)-3,10,13,19,22,25-hexazatetracyclo[23.4.0.03,8.013,17]nonacosane-2,9,12,18,21,24-hexone
CID 56661306
(3S,6R,9S,15R,18S,21R)-6,15-dibenzyl-3-[(2S)-butan-2-yl]-18-(1H-imidazol-5-ylmethyl)-16-methyl-1,4,7,13,16,19-hexazatricyclo[19.4.0.09,13]pentacosane-2,5,8,14,17,20-hexone
CID 10395390
(1R,4S,10S,16S,19R,22S,28S)-16-[(2S)-butan-2-yl]-4-(hydroxymethyl)-22-[(4-hydroxyphenyl)methyl]-34-(1H-imidazol-5-ylmethyl)-38,39-dithia-3,6,12,15,18,21,24,30,33,36-decazatetracyclo[17.17.4.06,10.024,28]tetracontane-2,5,11,14,17,20,23,29,32,35-decone
CID 177415869
2-[(3S,6S,9R,12S,15S,18S,21R,24R,27S)-6,12,15,18-tetrakis[(2S)-butan-2-yl]-24-[3-(carbamoylamino)propyl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]acetamide
CID 21456406
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
2-[3-[(3S,6S,9S,12S,15S,26S,29S)-26-benzyl-6-[(2S)-butan-2-yl]-9-[(4-hydroxyphenyl)methyl]-3-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,25,28-octaoxo-12-propan-2-yl-1,4,7,10,13,16,24,27-octazabicyclo[27.3.0]dotriacontan-15-yl]propyl]guanidine
CID 59391863
benzyl (3R,10S,13R,16S,22R,25S)-13-benzyl-10-[(2S)-butan-2-yl]-22-(1H-imidazol-5-ylmethyl)-2,9,12,15,21,24-hexaoxo-7,8,11,14,20,23,29-heptazatetracyclo[23.3.1.03,8.016,20]nonacosane-7-carboxylate
CID 10418112
(3S,6S)-3-benzyl-6-(1H-imidazol-5-ylmethyl)piperazine-2,5-dione;2,2,2-trifluoroacetic acid
CID 172898586
(3S,6S,9S,12S)-3-benzyl-12-[(2S)-butan-2-yl]-6-[(2S,3R)-3-hydroxybutan-2-yl]-9-propan-2-yl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 44571997

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The IUPAC name of (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone (CID 135083948) is (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone.
What is the SMILES notation for (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The canonical SMILES for (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is CCC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OC)cc2)NC(=O)[C@@H]2[C@@H](O)[C@H](O)CNN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O.
What is the InChIKey of (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
The InChIKey is NNIBMMQVFDWAAF-HFKUEADKSA-N. The full InChI is InChI=1S/C27H37N7O7/c1-4-14(2)21-25(38)32-19(10-16-11-28-13-29-16)27(40)34-22(23(36)20(35)12-30-34)26(39)31-18(24(37)33-21)9-15-5-7-17(41-3)8-6-15/h5-8,11,13-14,18-23,30,35-36H,4,9-10,12H2,1-3H3,(H,28,29)(H,31,39)(H,32,38)(H,33,37)/t14?,18-,19-,20+,21-,22-,23-/m0/s1.
What are the key properties of (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone?
(3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone has a molecular weight of 571.64 g/mol, XLogP of -1.85, 7 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12S,13R,14R)-6-butan-2-yl-13,14-dihydroxy-3-(1H-imidazol-5-ylmethyl)-9-[(4-methoxyphenyl)methyl]-1,4,7,10,16-pentazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone is sourced from PubChem (CID 135083948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).