(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C57H91N25O14S2 — CID 25074759

IUPAC(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CSSC2(CCCCC2)C(NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)O
InChIInChI=1S/C57H91N25O14S2/c58-32(13-7-19-68-53(59)60)44(87)82-43-51(94)73-27-40(84)75-36(23-31-25-67-29-74-31)47(90)77-33(14-8-20-69-54(61)62)45(88)72-26-39(83)76-37(24-41(85)86)48(91)81-42(30-11-3-1-4-12-30)50(93)78-34(15-9-21-70-55(63)64)46(89)80-38(28-97-98-57(43)17-5-2-6-18-57)49(92)79-35(52(95)96)16-10-22-71-56(65)66/h1,3-4,11-12,25,29,32-38,42-43H,2,5-10,13-24,26-28,58H2,(H,67,74)(H,72,88)(H,73,94)(H,75,84)(H,76,83)(H,77,90)(H,78,93)(H,79,92)(H,80,89)(H,81,91)(H,82,87)(H,85,86)(H,95,96)(H4,59,60,68)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)/t32-,33-,34-,35-,36-,37-,38-,42-,43?/m0/s1
InChIKeyVAIDTLCOLZNCJH-JIVJLFMGSA-N
MW1414.65 g/mol
LogP-7.37
Rot. Bonds26

About (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 25074759) has the molecular formula C57H91N25O14S2 and a molecular weight of 1414.65 g/mol. Its IUPAC name is (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
PubChem CID25074759
Molecular FormulaC57H91N25O14S2
Molecular Weight1414.65 g/mol
Exact Mass1413.66
IUPAC Name(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)[C@@H]1CSSC2(CCCCC2)C(NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)O
InChIInChI=1S/C57H91N25O14S2/c58-32(13-7-19-68-53(59)60)44(87)82-43-51(94)73-27-40(84)75-36(23-31-25-67-29-74-31)47(90)77-33(14-8-20-69-54(61)62)45(88)72-26-39(83)76-37(24-41(85)86)48(91)81-42(30-11-3-1-4-12-30)50(93)78-34(15-9-21-70-55(63)64)46(89)80-38(28-97-98-57(43)17-5-2-6-18-57)49(92)79-35(52(95)96)16-10-22-71-56(65)66/h1,3-4,11-12,25,29,32-38,42-43H,2,5-10,13-24,26-28,58H2,(H,67,74)(H,72,88)(H,73,94)(H,75,84)(H,76,83)(H,77,90)(H,78,93)(H,79,92)(H,80,89)(H,81,91)(H,82,87)(H,85,86)(H,95,96)(H4,59,60,68)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)/t32-,33-,34-,35-,36-,37-,38-,42-,43?/m0/s1
InChIKeyVAIDTLCOLZNCJH-JIVJLFMGSA-N
XLogP-7.37
TPSA677.90 Ų
H-Bond Donors22
H-Bond Acceptors20
Rotatable Bonds26
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001414.65
LogP ≤ 5-7.37
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid with MolForge

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Related Compounds

(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-16-benzyl-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25080970
2-[(7S,13S,19S,22S,28S)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-34-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 134812788
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-34-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-25-(3-amino-3-oxopropyl)-7-[3-(diaminomethylideneamino)propyl]-10,13-bis(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-28,31-di(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid;methane
CID 172873810
(2S,5R,8S,14S,22S)-22-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,12,17,23-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-14-carboxamide
CID 137409767
2-[(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-4-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]carbamoyl]-25-(3-amino-3-oxopropyl)-28-(cyclohexylmethyl)-7-[3-(diaminomethylideneamino)propyl]-10-(1H-imidazol-5-ylmethyl)-19-(1H-indol-3-ylmethyl)-13-methyl-6,9,12,15,18,21,24,27,30,33-decaoxo-31-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacont-22-yl]acetic acid
CID 73350241
2-[(2S,8S,17R)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,18-hexaoxo-11-phenyl-17-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetamide
CID 71765789
(2S)-2-[[(4R,7S,10S,13S,16S,19S,22S,25S,28R)-28-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-13,22-bis[(2S)-butan-2-yl]-10,25-bis[3-(diaminomethylideneamino)propyl]-6,9,12,15,18,21,24,27-octaoxo-7,16,19-tri(propan-2-yl)-1,2-dithia-5,8,11,14,17,20,23,26-octazacyclononacosane-4-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 46735191
(4R,7S,10S,13R,16S,19R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-13-(naphthalen-1-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
CID 11182413
2-[3-[(2S,5S,14S,17R)-17-benzyl-14-(1H-imidazol-5-ylmethyl)-5-(1H-indol-3-ylmethyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]propyl]guanidine
CID 10818795
(3S,6S,9R,12S,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
CID 149357944
(7S,10S,16S,19R)-22-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-19-methyl-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
CID 165364078
(4R,7S,10R,13S,16R,19S,22R)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-7-butyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carboxamide
CID 175713676

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 25074759) is (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NC(N)=NCCC[C@H](NC(=O)[C@@H]1CSSC2(CCCCC2)C(NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](c2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)O.
What is the InChIKey of (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
The InChIKey is VAIDTLCOLZNCJH-JIVJLFMGSA-N. The full InChI is InChI=1S/C57H91N25O14S2/c58-32(13-7-19-68-53(59)60)44(87)82-43-51(94)73-27-40(84)75-36(23-31-25-67-29-74-31)47(90)77-33(14-8-20-69-54(61)62)45(88)72-26-39(83)76-37(24-41(85)86)48(91)81-42(30-11-3-1-4-12-30)50(93)78-34(15-9-21-70-55(63)64)46(89)80-38(28-97-98-57(43)17-5-2-6-18-57)49(92)79-35(52(95)96)16-10-22-71-56(65)66/h1,3-4,11-12,25,29,32-38,42-43H,2,5-10,13-24,26-28,58H2,(H,67,74)(H,72,88)(H,73,94)(H,75,84)(H,76,83)(H,77,90)(H,78,93)(H,79,92)(H,80,89)(H,81,91)(H,82,87)(H,85,86)(H,95,96)(H4,59,60,68)(H4,61,62,69)(H4,63,64,70)(H4,65,66,71)/t32-,33-,34-,35-,36-,37-,38-,42-,43?/m0/s1.
What are the key properties of (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?
(2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 1414.65 g/mol, XLogP of -7.37, 26 rotatable bonds, 22 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(10R,13S,16S,19S,25S,28S)-34-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-19-(carboxymethyl)-13,25-bis[3-(diaminomethylideneamino)propyl]-28-(1H-imidazol-5-ylmethyl)-12,15,18,21,24,27,30,33-octaoxo-16-phenyl-7,8-dithia-11,14,17,20,23,26,29,32-octazaspiro[5.28]tetratriacontane-10-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 25074759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).