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

C61H96N18O14 — CID 10844050

IUPAC3-[(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
SMILESNCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC1=O
InChIInChI=1S/C61H96N18O14/c62-28-6-5-12-41-52(86)68-29-7-1-3-16-50(84)72-42(13-9-31-70-60(64)65)54(88)76-44(26-27-49(63)83)56(90)75-43(14-10-32-71-61(66)67)55(89)77-45(34-37-18-22-39(81)23-19-37)53(87)69-30-8-2-4-17-51(85)73-46(35-38-20-24-40(82)25-21-38)59(93)79-33-11-15-48(79)58(92)78-47(36-80)57(91)74-41/h18-25,41-48,80-82H,1-17,26-36,62H2,(H2,63,83)(H,68,86)(H,69,87)(H,72,84)(H,73,85)(H,74,91)(H,75,90)(H,76,88)(H,77,89)(H,78,92)(H4,64,65,70)(H4,66,67,71)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyIKAXTPPUEJPDQR-VTWSTLNFSA-N
MW1305.55 g/mol
LogP-3.87
Rot. Bonds20

About 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

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 (PubChem CID 10844050) has the molecular formula C61H96N18O14 and a molecular weight of 1305.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID10844050
Molecular FormulaC61H96N18O14
Molecular Weight1305.55 g/mol
Exact Mass1304.74
IUPAC Name3-[(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
SMILESNCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC1=O
InChIInChI=1S/C61H96N18O14/c62-28-6-5-12-41-52(86)68-29-7-1-3-16-50(84)72-42(13-9-31-70-60(64)65)54(88)76-44(26-27-49(63)83)56(90)75-43(14-10-32-71-61(66)67)55(89)77-45(34-37-18-22-39(81)23-19-37)53(87)69-30-8-2-4-17-51(85)73-46(35-38-20-24-40(82)25-21-38)59(93)79-33-11-15-48(79)58(92)78-47(36-80)57(91)74-41/h18-25,41-48,80-82H,1-17,26-36,62H2,(H2,63,83)(H,68,86)(H,69,87)(H,72,84)(H,73,85)(H,74,91)(H,75,90)(H,76,88)(H,77,89)(H,78,92)(H4,64,65,70)(H4,66,67,71)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
InChIKeyIKAXTPPUEJPDQR-VTWSTLNFSA-N
XLogP-3.87
TPSA540.81 Ų
H-Bond Donors18
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001305.55
LogP ≤ 5-3.87
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1017

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 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 with MolForge

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Related Compounds

2-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,40S,43S,49S)-19,25-bis(4-aminobutyl)-4-(2-amino-2-oxoethyl)-49-benzyl-34-[3-(diaminomethylideneamino)propyl]-22-(hydroxymethyl)-28-[(4-hydroxyphenyl)methyl]-3,6,12,18,21,24,27,30,33,36,39,42,48,51-tetradecaoxo-53,54-dithia-2,5,11,17,20,23,26,29,32,35,38,41,47,50-tetradecazapentacyclo[29.20.4.07,11.013,17.043,47]pentapentacontan-40-yl]acetic acid
CID 155516308
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
3-[(2R,5S,8R)-8-[3-(diaminomethylideneamino)propyl]-5-[(4-hydroxyphenyl)methyl]-3,6,9,12-tetraoxo-1,4,7,10-tetrazacyclododec-2-yl]propanamide
CID 10874810
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
3-[(2S,5S,8S,11R,14S,17S,20S,23S)-8-(4-aminobutyl)-20,23-dibenzyl-5-[3-(diaminomethylideneamino)propyl]-14,17-bis[(4-hydroxyphenyl)methyl]-3,6,9,12,15,18,21,24-octaoxo-11-(sulfanylmethyl)-1,4,7,10,13,16,19,22-octazacyclotetracos-2-yl]propanamide
CID 11528214
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
3-[(3S,6S,9S,12S,15S,18S,21S,27S)-3,12,18-tribenzyl-9-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-15-methyl-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-21-yl]propanamide
CID 166629822
3-[(3S,6R,9R,12S,16R,19S,22R,25S)-6,12,22-tris(2-amino-2-oxoethyl)-19-(hydroxymethyl)-9-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,21,24-octaoxo-16-tridecyl-1,4,7,10,13,17,20,23-octazabicyclo[23.3.0]octacosan-3-yl]propanamide
CID 11073170
2-[(3S,6S,12S,18S)-3-benzyl-12-[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-6-yl]acetic acid
CID 134826470
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,12S,17S,20S,23S)-12-amino-6-[3-(diaminomethylideneamino)propyl]-20-(hydroxymethyl)-3-[(4-hydroxyphenyl)methyl]-13-methyl-9-(2-methylsulfanylethyl)-2,5,8,11,15,19,22-heptaoxo-14-oxa-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carboxylic acid
CID 177391541
(3S,6S,9S,12S,15S,21R,24S,27S,30S,33S,36S)-9,24,30-tris(4-aminobutyl)-3,21-bis[(4-hydroxyphenyl)methyl]-6,27-bis(2-methylpropyl)-12,33-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31,34-undecazatricyclo[34.3.0.015,19]nonatriacontane-2,5,8,11,14,20,23,26,29,32,35-undecone
CID 73347159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCCCNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CCCCCNC1=O.
What is the InChIKey of 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?
The InChIKey is IKAXTPPUEJPDQR-VTWSTLNFSA-N. The full InChI is InChI=1S/C61H96N18O14/c62-28-6-5-12-41-52(86)68-29-7-1-3-16-50(84)72-42(13-9-31-70-60(64)65)54(88)76-44(26-27-49(63)83)56(90)75-43(14-10-32-71-61(66)67)55(89)77-45(34-37-18-22-39(81)23-19-37)53(87)69-30-8-2-4-17-51(85)73-46(35-38-20-24-40(82)25-21-38)59(93)79-33-11-15-48(79)58(92)78-47(36-80)57(91)74-41/h18-25,41-48,80-82H,1-17,26-36,62H2,(H2,63,83)(H,68,86)(H,69,87)(H,72,84)(H,73,85)(H,74,91)(H,75,90)(H,76,88)(H,77,89)(H,78,92)(H4,64,65,70)(H4,66,67,71)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1305.55 g/mol, XLogP of -3.87, 20 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10844050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).