(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

C39H54N10O12 — CID 10373377

IUPAC(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C39H54N10O12/c1-19(2)31(49-38(60)29(18-51)48-33(55)24(40)15-30(41)53)39(61)46-27-16-42-34(56)25(13-21-7-5-4-6-8-21)44-35(57)26(14-22-9-11-23(52)12-10-22)45-37(59)28(17-50)47-32(54)20(3)43-36(27)58/h4-12,19-20,24-29,31,50-52H,13-18,40H2,1-3H3,(H2,41,53)(H,42,56)(H,43,58)(H,44,57)(H,45,59)(H,46,61)(H,47,54)(H,48,55)(H,49,60)/t20-,24-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyBVJQVDWIMKNACN-OUCIRHBMSA-N
MW854.92 g/mol
LogP-5.44
Rot. Bonds15

About (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide

(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide (PubChem CID 10373377) has the molecular formula C39H54N10O12 and a molecular weight of 854.92 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
PubChem CID10373377
Molecular FormulaC39H54N10O12
Molecular Weight854.92 g/mol
Exact Mass854.39
IUPAC Name(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide
SMILESCC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O
InChIInChI=1S/C39H54N10O12/c1-19(2)31(49-38(60)29(18-51)48-33(55)24(40)15-30(41)53)39(61)46-27-16-42-34(56)25(13-21-7-5-4-6-8-21)44-35(57)26(14-22-9-11-23(52)12-10-22)45-37(59)28(17-50)47-32(54)20(3)43-36(27)58/h4-12,19-20,24-29,31,50-52H,13-18,40H2,1-3H3,(H2,41,53)(H,42,56)(H,43,58)(H,44,57)(H,45,59)(H,46,61)(H,47,54)(H,48,55)(H,49,60)/t20-,24-,25-,26-,27-,28-,29-,31-/m0/s1
InChIKeyBVJQVDWIMKNACN-OUCIRHBMSA-N
XLogP-5.44
TPSA362.60 Ų
H-Bond Donors13
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.92
LogP ≤ 5-5.44
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide with MolForge

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
(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
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 22657581
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 22660017
(2R)-N-[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-[[(3S,6S,9S,12R)-6-[[(4S)-2-amino-4,5-dihydro-1H-imidazol-4-yl]methyl]-3-[(2S)-butan-2-yl]-9-methyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclotridec-12-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2R)-2-(methylamino)-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanediamide
CID 162665180
(3S)-3-amino-4-[[(2S)-1-[[(3S,6S,12S,15R)-12-(2-amino-2-oxoethyl)-3-benzyl-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14-pentaoxo-1-thia-4,7,10,13-tetrazacyclohexadec-15-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 137350452
2-[(2S,5S,8S,14S,17S,20S)-8,20-bis(2-amino-2-oxoethyl)-5-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-14-methyl-3,6,9,12,15,18,21,24-octaoxo-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]acetamide
CID 102453945
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659517
4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 22659735
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145454257
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(4R,10S,16S,22S,28S,34S,40S,52R)-52-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-34-(2-amino-2-oxoethyl)-19-(3-amino-3-oxopropyl)-49-benzyl-28,37-bis[(2S)-butan-2-yl]-31,40-bis(3-carbamimidamidopropyl)-16-(hydroxymethyl)-22-methyl-10-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 177499788

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide (CID 10373377) is (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide is CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@H]1CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O.
What is the InChIKey of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide?
The InChIKey is BVJQVDWIMKNACN-OUCIRHBMSA-N. The full InChI is InChI=1S/C39H54N10O12/c1-19(2)31(49-38(60)29(18-51)48-33(55)24(40)15-30(41)53)39(61)46-27-16-42-34(56)25(13-21-7-5-4-6-8-21)44-35(57)26(14-22-9-11-23(52)12-10-22)45-37(59)28(17-50)47-32(54)20(3)43-36(27)58/h4-12,19-20,24-29,31,50-52H,13-18,40H2,1-3H3,(H2,41,53)(H,42,56)(H,43,58)(H,44,57)(H,45,59)(H,46,61)(H,47,54)(H,48,55)(H,49,60)/t20-,24-,25-,26-,27-,28-,29-,31-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide?
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide has a molecular weight of 854.92 g/mol, XLogP of -5.44, 15 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(3S,6S,9S,12S,15S)-3-benzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-12-methyl-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclohexadec-15-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]butanediamide is sourced from PubChem (CID 10373377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).