3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid

C48H82N16O13 — CID 131955140

IUPAC3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid
SMILESCC(C)C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C48H82N16O13/c1-23(2)22-31-42(73)62-36(27(7)65)46(77)64-21-11-15-33(64)44(75)59-30(16-17-34(66)67)39(70)56-25(5)37(68)55-26(6)38(69)57-29(13-9-19-54-48(51)52)41(72)61-35(24(3)4)45(76)63-20-10-14-32(63)43(74)58-28(40(71)60-31)12-8-18-53-47(49)50/h23-33,35-36,65H,8-22H2,1-7H3,(H,55,68)(H,56,70)(H,57,69)(H,58,74)(H,59,75)(H,60,71)(H,61,72)(H,62,73)(H,66,67)(H4,49,50,53)(H4,51,52,54)/t25-,26-,27+,28-,29-,30-,31+,32+,33-,35+,36+/m0/s1
InChIKeyDMRYTKJUIYLDFP-STGZMJEOSA-N
MW1091.28 g/mol
LogP-5.04
Rot. Bonds15

About 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid

3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid (PubChem CID 131955140) has the molecular formula C48H82N16O13 and a molecular weight of 1091.28 g/mol. Its IUPAC name is 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid
PubChem CID131955140
Molecular FormulaC48H82N16O13
Molecular Weight1091.28 g/mol
Exact Mass1090.62
IUPAC Name3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid
SMILESCC(C)C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC1=O
InChIInChI=1S/C48H82N16O13/c1-23(2)22-31-42(73)62-36(27(7)65)46(77)64-21-11-15-33(64)44(75)59-30(16-17-34(66)67)39(70)56-25(5)37(68)55-26(6)38(69)57-29(13-9-19-54-48(51)52)41(72)61-35(24(3)4)45(76)63-20-10-14-32(63)43(74)58-28(40(71)60-31)12-8-18-53-47(49)50/h23-33,35-36,65H,8-22H2,1-7H3,(H,55,68)(H,56,70)(H,57,69)(H,58,74)(H,59,75)(H,60,71)(H,61,72)(H,62,73)(H,66,67)(H4,49,50,53)(H4,51,52,54)/t25-,26-,27+,28-,29-,30-,31+,32+,33-,35+,36+/m0/s1
InChIKeyDMRYTKJUIYLDFP-STGZMJEOSA-N
XLogP-5.04
TPSA459.75 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001091.28
LogP ≤ 5-5.04
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

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-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(3R,6R,9S,12S,15S,18R)-12-[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxycyclohexyl)methyl]-6-[(1S)-1-hydroxyethyl]-2,5,8,11,14,17-hexaoxo-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]propanoic acid
CID 176729119
2-[3-[(3R,6S,9S,12S,15S,21R,24S,27S,30S,33S)-3,21-dibenzyl-27-[3-(diaminomethylideneamino)propyl]-6,24-dimethyl-2,5,8,11,14,20,23,26,29,32-decaoxo-12,30-di(propan-2-yl)-1,4,7,10,13,19,22,25,28,31-decazatricyclo[31.3.0.015,19]hexatriacontan-9-yl]propyl]guanidine
CID 162658783
2-[(3S,6S,9S,12S,15S,18R)-9-[(1R)-1-hydroxyethyl]-3,6-dimethyl-15-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-12-yl]acetic acid
CID 10144539
3-[(3S,9S,12S,15S,18S,21S,24S,27R,33R,39S,42S,45S,48S)-42-(4-aminobutyl)-9-[(2S)-butan-2-yl]-24-[3-(diaminomethylideneamino)propyl]-18,39-bis[(1R)-1-hydroxyethyl]-12-(hydroxymethyl)-15-methyl-2,8,11,14,17,20,23,26,32,38,41,44,47-tridecaoxo-21-propan-2-yl-1,7,10,13,16,19,22,25,31,37,40,43,46-tridecazahexacyclo[46.7.0.03,7.027,31.033,37.050,55]pentapentacontan-45-yl]propanamide
CID 175769869
2-[(3S,6R,9S,12R,15R,21S)-3-[(1R)-1-hydroxyethyl]-9-methyl-15-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-6-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-12-yl]acetamide
CID 163065289
3-[(1R,4S,10S,16S,19R,22S,28R,31S,34S,40S,43S,46S)-34-(2-amino-2-oxoethyl)-46-[3-(diaminomethylideneamino)propyl]-19,40-bis[(1R)-1-hydroxyethyl]-4,10,22-tris(2-methylpropyl)-31-[2-[(R)-methylsulfinyl]ethyl]-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47-pentadecaoxo-50,51-dithia-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48-pentadecazatricyclo[26.20.4.012,16]dopentacontan-43-yl]propanoic acid
CID 163117581
2-[(3S,6S,9S,12S,15S,18R)-3,15-dimethyl-12-(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-6-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-9-yl]acetic acid
CID 10940750
2-[(3R,6S,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-27,30-dibenzyl-18-[(2S)-butan-2-yl]-6,24-bis[3-(diaminomethylideneamino)propyl]-3,12-bis[(1R)-1-hydroxyethyl]-33-(1H-imidazol-5-ylmethyl)-9-methyl-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-15,36-di(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-21-yl]acetamide
CID 25093566
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42S,45S)-9,15,18,30-tetrakis(4-aminobutyl)-24-[3-(diaminomethylideneamino)propyl]-42-[(1R)-1-hydroxyethyl]-21,39-bis(1H-indol-3-ylmethyl)-12,33-dimethyl-36-(2-methylpropyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44-tetradecaoxo-1,7,10,13,16,19,22,25,28,31,34,37,40,43-tetradecazatricyclo[43.3.0.03,7]octatetracontan-27-yl]propyl]guanidine
CID 73352212
3-[(2S,5R,8R,11S,14S,17S,20S)-17-(carboxymethyl)-11-[3-(diaminomethylideneamino)propyl]-20-methyl-3,6,9,12,15,18,21-heptaoxo-14-propan-2-yl-5,8-bis(sulfanylmethyl)-1,4,7,10,13,16,19-heptazacyclohenicos-2-yl]propanoic acid
CID 11693461
2-[12-[3-(diaminomethylideneamino)propyl]-3-(hydroxymethyl)-18-methyl-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosan-6-yl]acetic acid
CID 73108426
3-[(1R,6R,9S,12S,15S,21S,24S,27S,30S,33R,36S,39S,45S,48S,53R)-53-[(2-aminoacetyl)amino]-6-carbamoyl-24-[3-(diaminomethylideneamino)propyl]-30,48-bis(hydroxymethyl)-21,45-bis(1H-imidazol-5-ylmethyl)-36-methyl-9-(2-methylpropyl)-8,11,14,20,23,26,29,32,35,38,44,47,50,52-tetradecaoxo-27-propan-2-yl-3,4,55,56-tetrathia-7,10,13,19,22,25,28,31,34,37,43,46,49,51-tetradecazatetracyclo[31.17.7.015,19.039,43]heptapentacontan-12-yl]propanoic acid
CID 164626684

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid?
The IUPAC name of 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid (CID 131955140) is 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid?
The canonical SMILES for 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid is CC(C)C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H]2CCCN2C(=O)[C@@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]([C@@H](C)O)NC1=O.
What is the InChIKey of 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid?
The InChIKey is DMRYTKJUIYLDFP-STGZMJEOSA-N. The full InChI is InChI=1S/C48H82N16O13/c1-23(2)22-31-42(73)62-36(27(7)65)46(77)64-21-11-15-33(64)44(75)59-30(16-17-34(66)67)39(70)56-25(5)37(68)55-26(6)38(69)57-29(13-9-19-54-48(51)52)41(72)61-35(24(3)4)45(76)63-20-10-14-32(63)43(74)58-28(40(71)60-31)12-8-18-53-47(49)50/h23-33,35-36,65H,8-22H2,1-7H3,(H,55,68)(H,56,70)(H,57,69)(H,58,74)(H,59,75)(H,60,71)(H,61,72)(H,62,73)(H,66,67)(H4,49,50,53)(H4,51,52,54)/t25-,26-,27+,28-,29-,30-,31+,32+,33-,35+,36+/m0/s1.
What are the key properties of 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid?
3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid has a molecular weight of 1091.28 g/mol, XLogP of -5.04, 15 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,6R,9S,12R,18R,21S,24S,27S,30S,33S)-9,21-bis[3-(diaminomethylideneamino)propyl]-3-[(1R)-1-hydroxyethyl]-24,27-dimethyl-6-(2-methylpropyl)-2,5,8,11,17,20,23,26,29,32-decaoxo-18-propan-2-yl-1,4,7,10,16,19,22,25,28,31-decazatricyclo[31.3.0.012,16]hexatriacontan-30-yl]propanoic acid is sourced from PubChem (CID 131955140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).