(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

C58H93N25O14S2 — CID 25080970

IUPAC(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
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](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)O
InChIInChI=1S/C58H93N25O14S2/c59-33(13-7-19-69-54(60)61)45(88)83-44-52(95)74-28-42(85)76-38(24-32-26-68-30-75-32)49(92)78-34(14-8-20-70-55(62)63)46(89)73-27-41(84)77-39(25-43(86)87)50(93)81-37(23-31-11-3-1-4-12-31)48(91)79-35(15-9-21-71-56(64)65)47(90)82-40(29-98-99-58(44)17-5-2-6-18-58)51(94)80-36(53(96)97)16-10-22-72-57(66)67/h1,3-4,11-12,26,30,33-40,44H,2,5-10,13-25,27-29,59H2,(H,68,75)(H,73,89)(H,74,95)(H,76,85)(H,77,84)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H,82,90)(H,83,88)(H,86,87)(H,96,97)(H4,60,61,69)(H4,62,63,70)(H4,64,65,71)(H4,66,67,72)/t33-,34-,35-,36-,37-,38-,39-,40-,44?/m0/s1
InChIKeyLMOKLQDBZXEJOG-MTUPNUQASA-N
MW1428.68 g/mol
LogP-7.50
Rot. Bonds27

About (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

(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 (PubChem CID 25080970) has the molecular formula C58H93N25O14S2 and a molecular weight of 1428.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25080970
Molecular FormulaC58H93N25O14S2
Molecular Weight1428.68 g/mol
Exact Mass1427.68
IUPAC Name(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
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](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)O
InChIInChI=1S/C58H93N25O14S2/c59-33(13-7-19-69-54(60)61)45(88)83-44-52(95)74-28-42(85)76-38(24-32-26-68-30-75-32)49(92)78-34(14-8-20-70-55(62)63)46(89)73-27-41(84)77-39(25-43(86)87)50(93)81-37(23-31-11-3-1-4-12-31)48(91)79-35(15-9-21-71-56(64)65)47(90)82-40(29-98-99-58(44)17-5-2-6-18-58)51(94)80-36(53(96)97)16-10-22-72-57(66)67/h1,3-4,11-12,26,30,33-40,44H,2,5-10,13-25,27-29,59H2,(H,68,75)(H,73,89)(H,74,95)(H,76,85)(H,77,84)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H,82,90)(H,83,88)(H,86,87)(H,96,97)(H4,60,61,69)(H4,62,63,70)(H4,64,65,71)(H4,66,67,72)/t33-,34-,35-,36-,37-,38-,39-,40-,44?/m0/s1
InChIKeyLMOKLQDBZXEJOG-MTUPNUQASA-N
XLogP-7.50
TPSA677.90 Ų
H-Bond Donors22
H-Bond Acceptors20
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.68
LogP ≤ 5-7.50
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]-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 with MolForge

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Related Compounds

(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
(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-[(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
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
(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
(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
2-[(3S,9S,12S,19S,25S,28S)-12,28-dibenzyl-19-(carboxymethyl)-9,25-bis[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,18,21,24,27,30-decaoxo-1,4,7,10,13,17,20,23,26,29-decazacyclodotriacont-3-yl]acetic acid
CID 11029558
(2S,5R,8S,11S,19S)-19-[[(2S)-2-acetamidohexanoyl]amino]-N-[(2S)-1-amino-3-naphthalen-1-yl-1-oxopropan-2-yl]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-2-(1H-imidazol-5-ylmethyl)-3,6,9,16,20-pentaoxo-1,4,7,10,15-pentazacycloicosane-11-carboxamide
CID 134557708
(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;acetic acid
CID 171703369
3-[(4R,7S,10S,13S,16S,19S,22R)-22-acetamido-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-4-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-16-(1H-imidazol-5-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricos-19-yl]propanoic acid
CID 70685156

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]-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 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](Cc2ccccc2)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]-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?
The InChIKey is LMOKLQDBZXEJOG-MTUPNUQASA-N. The full InChI is InChI=1S/C58H93N25O14S2/c59-33(13-7-19-69-54(60)61)45(88)83-44-52(95)74-28-42(85)76-38(24-32-26-68-30-75-32)49(92)78-34(14-8-20-70-55(62)63)46(89)73-27-41(84)77-39(25-43(86)87)50(93)81-37(23-31-11-3-1-4-12-31)48(91)79-35(15-9-21-71-56(64)65)47(90)82-40(29-98-99-58(44)17-5-2-6-18-58)51(94)80-36(53(96)97)16-10-22-72-57(66)67/h1,3-4,11-12,26,30,33-40,44H,2,5-10,13-25,27-29,59H2,(H,68,75)(H,73,89)(H,74,95)(H,76,85)(H,77,84)(H,78,92)(H,79,91)(H,80,94)(H,81,93)(H,82,90)(H,83,88)(H,86,87)(H,96,97)(H4,60,61,69)(H4,62,63,70)(H4,64,65,71)(H4,66,67,72)/t33-,34-,35-,36-,37-,38-,39-,40-,44?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 1428.68 g/mol, XLogP of -7.50, 27 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]-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 is sourced from PubChem (CID 25080970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).