(5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide

C59H82N12O6 — CID 89380195

IUPAC(5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide
SMILESC=C1CCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=C)C2(CCc3c(CCC)cccc3C2)NC(=O)[C@@H](NC(=O)CCCC)C1
InChIInChI=1S/C59H82N12O6/c1-5-7-26-52(72)67-49-33-38(3)28-32-63-30-14-13-24-47(53(60)73)68-56(76)51(35-43-37-65-46-23-12-11-22-45(43)46)70-54(74)48(25-16-31-64-58(61)62)69-55(75)50(34-40-18-9-8-10-19-40)66-39(4)59(71-57(49)77)29-27-44-41(17-6-2)20-15-21-42(44)36-59/h8-12,15,18-23,37,47-51,63,65-66H,3-7,13-14,16-17,24-36H2,1-2H3,(H2,60,73)(H,67,72)(H,68,76)(H,69,75)(H,70,74)(H,71,77)(H4,61,62,64)/t47-,48-,49-,50+,51-,59?/m0/s1
InChIKeyLBXALEXZDWPYJU-ZJJXMIAZSA-N
MW1055.38 g/mol
LogP4.20
Rot. Bonds15

About (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide

(5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide (PubChem CID 89380195) has the molecular formula C59H82N12O6 and a molecular weight of 1055.38 g/mol. Its IUPAC name is (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide.

Molecular Properties

Compound Name(5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide
PubChem CID89380195
Molecular FormulaC59H82N12O6
Molecular Weight1055.38 g/mol
Exact Mass1054.65
IUPAC Name(5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide
SMILESC=C1CCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=C)C2(CCc3c(CCC)cccc3C2)NC(=O)[C@@H](NC(=O)CCCC)C1
InChIInChI=1S/C59H82N12O6/c1-5-7-26-52(72)67-49-33-38(3)28-32-63-30-14-13-24-47(53(60)73)68-56(76)51(35-43-37-65-46-23-12-11-22-45(43)46)70-54(74)48(25-16-31-64-58(61)62)69-55(75)50(34-40-18-9-8-10-19-40)66-39(4)59(71-57(49)77)29-27-44-41(17-6-2)20-15-21-42(44)36-59/h8-12,15,18-23,37,47-51,63,65-66H,3-7,13-14,16-17,24-36H2,1-2H3,(H2,60,73)(H,67,72)(H,68,76)(H,69,75)(H,70,74)(H,71,77)(H4,61,62,64)/t47-,48-,49-,50+,51-,59?/m0/s1
InChIKeyLBXALEXZDWPYJU-ZJJXMIAZSA-N
XLogP4.20
TPSA292.84 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001055.38
LogP ≤ 54.20
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide with MolForge

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Related Compounds

(3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-8'-ethyl-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
CID 58633392
(3S,6S,9R,12S,23S)-9-benzyl-8'-bromo-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
CID 177498437
(3S,6S,9R,15S,23S)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)-8'-propan-2-ylspiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
CID 58633395
26-benzyl-3-cyclohexyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-9-(pentanoylamino)-7,12,18,21,24,27-hexazaspiro[5.22]octacosane-17-carboxamide
CID 23573660
(3S,6S,9R,15S,23S)-9-benzyl-6-[3-(carbamoylamino)propyl]-8'-chloro-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-(pentanoylamino)spiro[1,4,7,10,13,18-hexazacyclotricosane-12,3'-2,4-dihydro-1H-naphthalene]-23-carboxamide
CID 58633391
(2S,5S,8R,11S,14S,17S)-8-benzyl-2-butyl-5,11-bis[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
CID 11542484
(9R,12S,15S,18S,26S)-9-benzyl-12-[3-(diaminomethylideneamino)propyl]-15-(1H-indol-3-ylmethyl)-3-(3-methoxyphenyl)-7,10,13,16,24,27-hexaoxo-26-(pentanoylamino)-8,11,14,17,23-pentazaspiro[5.22]octacosane-18-carboxamide
CID 59917132
(9S,18S,21S,24S,27S)-27-benzyl-24-[3-(diaminomethylideneamino)propyl]-21-(1H-indol-3-ylmethyl)-3-(4-methoxyphenyl)-8,12,20,23,26,29-hexaoxo-9-(propanoylamino)-7,13,19,22,25,28-hexazaspiro[5.23]nonacosane-18-carboxamide
CID 15941501
(3S,6S,9R,12R,15S,24S)-15-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-9-benzyl-12-butyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotetracosane-24-carboxamide
CID 163816774
(3S,6S,9R,12S,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-12-(3-amino-3-oxopropyl)-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 73348170
(2S,5R,8S,11S,14S,24S)-2-(2-amino-2-oxoethyl)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-3-hydroxy-11-(1H-indol-3-ylmethyl)-24-(methylamino)-6,9,12,21,25-pentaoxo-1,4,7,10,13,19-hexazacyclopentacosane-14-carboxamide
CID 89295679
(17S,20S,23S,26R)-26-benzyl-23-[3-(diaminomethylideneamino)propyl]-20-(1H-indol-3-ylmethyl)-8,11,19,22,25,28-hexaoxo-3-phenyl-7,12,18,21,24,27-hexazaspiro[5.22]octacos-9-ene-17-carboxamide
CID 91052535

Frequently Asked Questions

What is the IUPAC name of (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide?
The IUPAC name of (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide (CID 89380195) is (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide.
What is the SMILES notation for (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide?
The canonical SMILES for (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide is C=C1CCNCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=C)C2(CCc3c(CCC)cccc3C2)NC(=O)[C@@H](NC(=O)CCCC)C1.
What is the InChIKey of (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide?
The InChIKey is LBXALEXZDWPYJU-ZJJXMIAZSA-N. The full InChI is InChI=1S/C59H82N12O6/c1-5-7-26-52(72)67-49-33-38(3)28-32-63-30-14-13-24-47(53(60)73)68-56(76)51(35-43-37-65-46-23-12-11-22-45(43)46)70-54(74)48(25-16-31-64-58(61)62)69-55(75)50(34-40-18-9-8-10-19-40)66-39(4)59(71-57(49)77)29-27-44-41(17-6-2)20-15-21-42(44)36-59/h8-12,15,18-23,37,47-51,63,65-66H,3-7,13-14,16-17,24-36H2,1-2H3,(H2,60,73)(H,67,72)(H,68,76)(H,69,75)(H,70,74)(H,71,77)(H4,61,62,64)/t47-,48-,49-,50+,51-,59?/m0/s1.
What are the key properties of (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide?
(5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide has a molecular weight of 1055.38 g/mol, XLogP of 4.20, 15 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,8S,11S,14S,24S)-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,22-dimethylidene-6,9,12,25-tetraoxo-24-(pentanoylamino)-8'-propylspiro[1,4,7,10,13,19-hexazacyclopentacosane-2,3'-2,4-dihydro-1H-naphthalene]-14-carboxamide is sourced from PubChem (CID 89380195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).