(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide

C52H81N15O11 — CID 10866075

IUPAC(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C1=O)C(N)=O
InChIInChI=1S/C52H81N15O11/c1-32(2)27-38(45(53)73)63-46(74)37(16-12-25-60-52(56)57)62-44(72)30-67-26-9-4-3-8-23-58-42(70)17-10-18-43(71)61-36(15-11-24-59-51(54)55)47(75)64-40(29-34-19-21-35(69)22-20-34)48(76)65-39(28-33-13-6-5-7-14-33)49(77)66-41(31-68)50(67)78/h5-7,13-14,19-22,32,36-41,68-69H,3-4,8-12,15-18,23-31H2,1-2H3,(H2,53,73)(H,58,70)(H,61,71)(H,62,72)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H4,54,55,59)(H4,56,57,60)/t36-,37-,38-,39-,40-,41-/m0/s1
InChIKeyVGBKPJXGTUVXJW-SKGSPYGFSA-N
MW1092.31 g/mol
LogP-2.59
Rot. Bonds21

About (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide

(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide (PubChem CID 10866075) has the molecular formula C52H81N15O11 and a molecular weight of 1092.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
PubChem CID10866075
Molecular FormulaC52H81N15O11
Molecular Weight1092.31 g/mol
Exact Mass1091.62
IUPAC Name(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C1=O)C(N)=O
InChIInChI=1S/C52H81N15O11/c1-32(2)27-38(45(53)73)63-46(74)37(16-12-25-60-52(56)57)62-44(72)30-67-26-9-4-3-8-23-58-42(70)17-10-18-43(71)61-36(15-11-24-59-51(54)55)47(75)64-40(29-34-19-21-35(69)22-20-34)48(76)65-39(28-33-13-6-5-7-14-33)49(77)66-41(31-68)50(67)78/h5-7,13-14,19-22,32,36-41,68-69H,3-4,8-12,15-18,23-31H2,1-2H3,(H2,53,73)(H,58,70)(H,61,71)(H,62,72)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H4,54,55,59)(H4,56,57,60)/t36-,37-,38-,39-,40-,41-/m0/s1
InChIKeyVGBKPJXGTUVXJW-SKGSPYGFSA-N
XLogP-2.59
TPSA436.36 Ų
H-Bond Donors14
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.31
LogP ≤ 5-2.59
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(3S,6S,9S)-3,6-dibenzyl-9-[3-(diaminomethylideneamino)propyl]-2,5,8,11,15-pentaoxo-1,4,7,10,16-pentazacyclodocos-1-yl]acetyl]amino]-4-methylpentanamide
CID 10819724
2-[3-[(3S,6S,9S,12S)-12-benzyl-6,9-bis(2-methylpropyl)-2,5,8,11,14-pentaoxo-1,4,7,10,13-pentazacyclononadec-3-yl]propyl]guanidine
CID 10580011
2-[(2S,5R,8S,11S)-2,5-dibenzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,18,22-hexaoxo-1,4,7,10,13,17-hexazacyclodocos-13-yl]acetamide
CID 15603022
3-[(3S,13S,16S,19S,22S,32S,35S,38S)-32-(4-aminobutyl)-16,22-bis[3-(diaminomethylideneamino)propyl]-35-(hydroxymethyl)-3,13-bis[(4-hydroxyphenyl)methyl]-2,5,12,15,18,21,24,31,34,37-decaoxo-1,4,11,14,17,20,23,30,33,36-decazabicyclo[36.3.0]hentetracontan-19-yl]propanamide
CID 10844050
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
2-[3-[(3S,6S,9S,15S,29S)-15-benzyl-6-methyl-2,5,8,14,17,28-hexaoxo-1,4,7,13,16,27-hexazatricyclo[27.3.0.09,13]dotriacontan-3-yl]propyl]guanidine
CID 71562655
2-[3-[(2R,5S,8S)-2-[3-(diaminomethylideneamino)propyl]-8-(naphthalen-2-ylmethyl)-3,6,9,16-tetraoxo-1,4,7,10-tetrazacyclohexadec-5-yl]propyl]guanidine
CID 118712254
(3S,6S,9R,12S,15S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(hydroxymethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 89007916
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide
CID 88563441
(2S)-2-acetamido-N-[(3S,6S,9R,12S,15S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,19-hexaoxo-1,4,7,10,13,18-hexazacyclotricos-15-yl]-5-(diaminomethylideneamino)pentanamide
CID 166033747
2-[(3S,6S,9S,15S,18S,24S)-15-[(2S)-butan-2-yl]-6-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-18-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23-octaoxo-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosan-3-yl]acetic acid
CID 44606135
(3S,11S,14S,17S,20R,23S)-3-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-20-benzyl-17-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-2,5,13,16,19,22-hexaoxo-1,6,12,15,18,21-hexazabicyclo[21.3.0]hexacosane-11-carboxylic acid
CID 44595152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide (CID 10866075) is (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN1CCCCCCNC(=O)CCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CO)C1=O)C(N)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?
The InChIKey is VGBKPJXGTUVXJW-SKGSPYGFSA-N. The full InChI is InChI=1S/C52H81N15O11/c1-32(2)27-38(45(53)73)63-46(74)37(16-12-25-60-52(56)57)62-44(72)30-67-26-9-4-3-8-23-58-42(70)17-10-18-43(71)61-36(15-11-24-59-51(54)55)47(75)64-40(29-34-19-21-35(69)22-20-34)48(76)65-39(28-33-13-6-5-7-14-33)49(77)66-41(31-68)50(67)78/h5-7,13-14,19-22,32,36-41,68-69H,3-4,8-12,15-18,23-31H2,1-2H3,(H2,53,73)(H,58,70)(H,61,71)(H,62,72)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H4,54,55,59)(H4,56,57,60)/t36-,37-,38-,39-,40-,41-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide?
(2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide has a molecular weight of 1092.31 g/mol, XLogP of -2.59, 21 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[2-[(3S,6S,9S,12S)-6-benzyl-12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18-hexaoxo-1,4,7,10,13,19-hexazacyclopentacos-1-yl]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide is sourced from PubChem (CID 10866075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).