(4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone

C50H66N8O13S3 — CID 11672535

IUPAC(4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NCSC(=O)C(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C50H66N8O13S3/c1-5-27(2)40-48(69)52-34(19-20-73-4)42(63)50(71)74-26-51-35(21-30-11-15-32(61)16-12-30)43(64)55-38(24-59)46(67)58-41(28(3)60)49(70)56-39(25-72)47(68)54-36(23-31-13-17-33(62)18-14-31)44(65)53-37(45(66)57-40)22-29-9-7-6-8-10-29/h6-18,27-28,34-41,51,59-62,72H,5,19-26H2,1-4H3,(H,52,69)(H,53,65)(H,54,68)(H,55,64)(H,56,70)(H,57,66)(H,58,67)/t27-,28+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKeyMOSZHBOIGKLAMZ-YIABFWQVSA-N
MW1083.32 g/mol
LogP-0.62
Rot. Bonds14

About (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone

(4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone (PubChem CID 11672535) has the molecular formula C50H66N8O13S3 and a molecular weight of 1083.32 g/mol. Its IUPAC name is (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone.

Molecular Properties

Compound Name(4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone
PubChem CID11672535
Molecular FormulaC50H66N8O13S3
Molecular Weight1083.32 g/mol
Exact Mass1082.39
IUPAC Name(4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NCSC(=O)C(=O)[C@H](CCSC)NC1=O
InChIInChI=1S/C50H66N8O13S3/c1-5-27(2)40-48(69)52-34(19-20-73-4)42(63)50(71)74-26-51-35(21-30-11-15-32(61)16-12-30)43(64)55-38(24-59)46(67)58-41(28(3)60)49(70)56-39(25-72)47(68)54-36(23-31-13-17-33(62)18-14-31)44(65)53-37(45(66)57-40)22-29-9-7-6-8-10-29/h6-18,27-28,34-41,51,59-62,72H,5,19-26H2,1-4H3,(H,52,69)(H,53,65)(H,54,68)(H,55,64)(H,56,70)(H,57,66)(H,58,67)/t27-,28+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKeyMOSZHBOIGKLAMZ-YIABFWQVSA-N
XLogP-0.62
TPSA330.79 Ų
H-Bond Donors13
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001083.32
LogP ≤ 5-0.62
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone with MolForge

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Related Compounds

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CID 177381679
3-benzyl-6-butan-2-ylpiperazine-2,5-dione
CID 14278866
(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-N-[(3S,6S,9S,12S,15R)-9-benzyl-6-[(2S)-butan-2-yl]-12-ethyl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]-3-hydroxybutanamide
CID 71719527
2-[15-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-9-benzyl-6-butan-2-yl-3-(2-methylsulfanylethyl)-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-12-yl]acetic acid
CID 162976700
(3R,6S,9R,12S,15S,18R)-3-[(2S)-butan-2-yl]-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 139589795
3-butan-2-yl-18-[(4-hydroxyphenyl)methyl]-6,9,12-tris(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162815793
(3S,6S,9S,12S,15S)-12-benzyl-3,15-bis[(1S)-1-hydroxyethyl]-6-[(4-hydroxyphenyl)methyl]-9-(2-methylpropyl)-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 162911373
(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
(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
3-benzyl-6-butan-2-yl-9,12,15-tris(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 72749504
(3S,9S,12S,15S,18S,21S,24S,27S,30S)-24,27-dibenzyl-9,12,18-tris[(2S)-butan-2-yl]-15-(2-methylsulfanylethyl)-21-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
CID 154496422
3-[(3S,6S,9S,12S,15S,18S,21S,24S)-12,15-dibenzyl-6-[(2S)-butan-2-yl]-18-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-9-propan-2-yl-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]propanamide
CID 71579954

Frequently Asked Questions

What is the IUPAC name of (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone?
The IUPAC name of (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone (CID 11672535) is (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone.
What is the SMILES notation for (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone?
The canonical SMILES for (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone is CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CS)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccc(O)cc2)NCSC(=O)C(=O)[C@H](CCSC)NC1=O.
What is the InChIKey of (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone?
The InChIKey is MOSZHBOIGKLAMZ-YIABFWQVSA-N. The full InChI is InChI=1S/C50H66N8O13S3/c1-5-27(2)40-48(69)52-34(19-20-73-4)42(63)50(71)74-26-51-35(21-30-11-15-32(61)16-12-30)43(64)55-38(24-59)46(67)58-41(28(3)60)49(70)56-39(25-72)47(68)54-36(23-31-13-17-33(62)18-14-31)44(65)53-37(45(66)57-40)22-29-9-7-6-8-10-29/h6-18,27-28,34-41,51,59-62,72H,5,19-26H2,1-4H3,(H,52,69)(H,53,65)(H,54,68)(H,55,64)(H,56,70)(H,57,66)(H,58,67)/t27-,28+,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1.
What are the key properties of (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone?
(4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone has a molecular weight of 1083.32 g/mol, XLogP of -0.62, 14 rotatable bonds, 13 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7S,10S,13R,16S,19S,22S,25S)-19-benzyl-22-[(2S)-butan-2-yl]-10-[(1R)-1-hydroxyethyl]-7-(hydroxymethyl)-4,16-bis[(4-hydroxyphenyl)methyl]-25-(2-methylsulfanylethyl)-13-(sulfanylmethyl)-1-thia-3,6,9,12,15,18,21,24-octazacycloheptacosane-5,8,11,14,17,20,23,26,27-nonone is sourced from PubChem (CID 11672535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).