(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide

C55H78N16O10 — CID 11217023

IUPAC(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)C(C)N)C(=O)N[C@H]1CCC(=O)ONCCCC[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(=O)[C@H](Cc2cccnc2)NC1=O
InChIInChI=1S/C55H78N16O10/c1-3-4-18-39(68-54(80)46(57)32(2)56)48(74)67-41-22-23-45(72)81-64-26-11-10-20-38(47(58)73)65-53(79)44(29-35-31-63-37-19-9-8-17-36(35)37)71-49(75)40(21-13-25-62-55(59)60)66-51(77)42(27-33-14-6-5-7-15-33)70-52(78)43(69-50(41)76)28-34-16-12-24-61-30-34/h5-9,12,14-17,19,24,30-32,38-44,46,63-64H,3-4,10-11,13,18,20-23,25-29,56-57H2,1-2H3,(H2,58,73)(H,65,79)(H,66,77)(H,67,74)(H,68,80)(H,69,76)(H,70,78)(H,71,75)(H4,59,60,62)/t32?,38-,39-,40-,41-,42+,43-,44-,46-/m0/s1
InChIKeyMPCTVUVVAUDPGT-NJAPZNLMSA-N
MW1123.33 g/mol
LogP-1.60
Rot. Bonds19

About (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide

(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (PubChem CID 11217023) has the molecular formula C55H78N16O10 and a molecular weight of 1123.33 g/mol. Its IUPAC name is (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.

Molecular Properties

Compound Name(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
PubChem CID11217023
Molecular FormulaC55H78N16O10
Molecular Weight1123.33 g/mol
Exact Mass1122.61
IUPAC Name(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
SMILESCCCC[C@H](NC(=O)[C@@H](N)C(C)N)C(=O)N[C@H]1CCC(=O)ONCCCC[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(=O)[C@H](Cc2cccnc2)NC1=O
InChIInChI=1S/C55H78N16O10/c1-3-4-18-39(68-54(80)46(57)32(2)56)48(74)67-41-22-23-45(72)81-64-26-11-10-20-38(47(58)73)65-53(79)44(29-35-31-63-37-19-9-8-17-36(35)37)71-49(75)40(21-13-25-62-55(59)60)66-51(77)42(27-33-14-6-5-7-15-33)70-52(78)43(69-50(41)76)28-34-16-12-24-61-30-34/h5-9,12,14-17,19,24,30-32,38-44,46,63-64H,3-4,10-11,13,18,20-23,25-29,56-57H2,1-2H3,(H2,58,73)(H,65,79)(H,66,77)(H,67,74)(H,68,80)(H,69,76)(H,70,78)(H,71,75)(H4,59,60,62)/t32?,38-,39-,40-,41-,42+,43-,44-,46-/m0/s1
InChIKeyMPCTVUVVAUDPGT-NJAPZNLMSA-N
XLogP-1.60
TPSA430.24 Ų
H-Bond Donors14
H-Bond Acceptors15
Rotatable Bonds19
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001123.33
LogP ≤ 5-1.60
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1015

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 (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide with MolForge

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Related Compounds

(7S,10S,13S,16R,19S,22S)-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-22-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-hydroxy-3-methylbutanoyl)amino]propanoyl]amino]hexanoyl]amino]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
CID 11170794
(2S,5R,8S,11S,14S,23S)-23-[[(2S)-2-acetamidohexanoyl]amino]-5-benzyl-8-[3-(diaminomethylideneamino)propyl]-11-(1H-indol-3-ylmethyl)-3,6,9,12,20,24-hexaoxo-2-(pyridin-3-ylmethyl)-1,4,7,10,13,19-hexazacyclotetracosane-14-carboxamide
CID 11355198
(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-19-butan-2-yl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
CID 11170647
(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-19-(2-methylsulfonylethyl)-9,12,15,18,21,25-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide
CID 11251756
(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,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
CID 11286366
2-[[(7S,10S,13S,16R,19S,22S)-22-[[(2S)-2-acetamidohexanoyl]amino]-16-benzyl-13-[3-(diaminomethylideneamino)propyl]-19-(1H-imidazol-5-ylmethyl)-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,24-hexaoxo-1-oxa-2,8,11,14,17,20-hexazacyclotetracosane-7-carbonyl]amino]acetic acid
CID 71559362
(3S,6S,9R,12R,15S,23S)-15-[[(2S)-2-acetamidohexanoyl]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-hexazacyclotricosane-23-carboxamide
CID 131632146
(3S,13S,16S,19S,22R,25S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-22-benzyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosane-13-carboxamide
CID 25087435
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,13S,16S,19S,22R,25S)-22-benzyl-13-carbamoyl-19-[3-(diaminomethylideneamino)propyl]-27-hydroxy-16-(1H-indol-3-ylmethyl)-2,6,15,18,21,24-hexaoxo-7-oxa-1,8,14,17,20,23-hexazabicyclo[23.3.0]octacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
CID 25082797
(3S,6S,9S,23S)-15-[[(2S)-2-acetamidohexanoyl]amino]-9-benzyl-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-yl)-3-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
CID 177452269
(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

Frequently Asked Questions

What is the IUPAC name of (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
The IUPAC name of (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide (CID 11217023) is (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide.
What is the SMILES notation for (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
The canonical SMILES for (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is CCCC[C@H](NC(=O)[C@@H](N)C(C)N)C(=O)N[C@H]1CCC(=O)ONCCCC[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(=O)[C@H](Cc2cccnc2)NC1=O.
What is the InChIKey of (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
The InChIKey is MPCTVUVVAUDPGT-NJAPZNLMSA-N. The full InChI is InChI=1S/C55H78N16O10/c1-3-4-18-39(68-54(80)46(57)32(2)56)48(74)67-41-22-23-45(72)81-64-26-11-10-20-38(47(58)73)65-53(79)44(29-35-31-63-37-19-9-8-17-36(35)37)71-49(75)40(21-13-25-62-55(59)60)66-51(77)42(27-33-14-6-5-7-15-33)70-52(78)43(69-50(41)76)28-34-16-12-24-61-30-34/h5-9,12,14-17,19,24,30-32,38-44,46,63-64H,3-4,10-11,13,18,20-23,25-29,56-57H2,1-2H3,(H2,58,73)(H,65,79)(H,66,77)(H,67,74)(H,68,80)(H,69,76)(H,70,78)(H,71,75)(H4,59,60,62)/t32?,38-,39-,40-,41-,42+,43-,44-,46-/m0/s1.
What are the key properties of (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide?
(7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide has a molecular weight of 1123.33 g/mol, XLogP of -1.60, 19 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S,13S,16R,19S,22S)-16-benzyl-22-[[(2S)-2-[[(2S)-2,3-diaminobutanoyl]amino]hexanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-9,12,15,18,21,25-hexaoxo-19-(pyridin-3-ylmethyl)-1-oxa-2,8,11,14,17,20-hexazacyclopentacosane-7-carboxamide is sourced from PubChem (CID 11217023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).