2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine

C48H63N15O8 — CID 134463477

IUPAC2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine
SMILESC[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C48H63N15O8/c1-27-46(70)63-19-9-16-39(63)47(71)62-18-8-15-38(62)45(69)60-36(22-30-25-52-26-55-30)43(67)58-34(20-28-10-3-2-4-11-28)41(65)57-33(14-7-17-53-48(50)51)40(64)59-35(42(66)61-37(23-49)44(68)56-27)21-29-24-54-32-13-6-5-12-31(29)32/h2-6,10-13,24-27,33-39,54H,7-9,14-23,49H2,1H3,(H,52,55)(H,56,68)(H,57,65)(H,58,67)(H,59,64)(H,60,69)(H,61,66)(H4,50,51,53)/t27-,33-,34+,35-,36-,37-,38-,39+/m0/s1
InChIKeyRVSZGGCTKCMMEU-KRQKQKCMSA-N
MW978.13 g/mol
LogP-2.14
Rot. Bonds11

About 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine

2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine (PubChem CID 134463477) has the molecular formula C48H63N15O8 and a molecular weight of 978.13 g/mol. Its IUPAC name is 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine
PubChem CID134463477
Molecular FormulaC48H63N15O8
Molecular Weight978.13 g/mol
Exact Mass977.50
IUPAC Name2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine
SMILESC[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIInChI=1S/C48H63N15O8/c1-27-46(70)63-19-9-16-39(63)47(71)62-18-8-15-38(62)45(69)60-36(22-30-25-52-26-55-30)43(67)58-34(20-28-10-3-2-4-11-28)41(65)57-33(14-7-17-53-48(50)51)40(64)59-35(42(66)61-37(23-49)44(68)56-27)21-29-24-54-32-13-6-5-12-31(29)32/h2-6,10-13,24-27,33-39,54H,7-9,14-23,49H2,1H3,(H,52,55)(H,56,68)(H,57,65)(H,58,67)(H,59,64)(H,60,69)(H,61,66)(H4,50,51,53)/t27-,33-,34+,35-,36-,37-,38-,39+/m0/s1
InChIKeyRVSZGGCTKCMMEU-KRQKQKCMSA-N
XLogP-2.14
TPSA350.11 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500978.13
LogP ≤ 5-2.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine?
The IUPAC name of 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine (CID 134463477) is 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine is C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O.
What is the InChIKey of 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine?
The InChIKey is RVSZGGCTKCMMEU-KRQKQKCMSA-N. The full InChI is InChI=1S/C48H63N15O8/c1-27-46(70)63-19-9-16-39(63)47(71)62-18-8-15-38(62)45(69)60-36(22-30-25-52-26-55-30)43(67)58-34(20-28-10-3-2-4-11-28)41(65)57-33(14-7-17-53-48(50)51)40(64)59-35(42(66)61-37(23-49)44(68)56-27)21-29-24-54-32-13-6-5-12-31(29)32/h2-6,10-13,24-27,33-39,54H,7-9,14-23,49H2,1H3,(H,52,55)(H,56,68)(H,57,65)(H,58,67)(H,59,64)(H,60,69)(H,61,66)(H4,50,51,53)/t27-,33-,34+,35-,36-,37-,38-,39+/m0/s1.
What are the key properties of 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine?
2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine has a molecular weight of 978.13 g/mol, XLogP of -2.14, 11 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3R,9S,12S,15S,18S,21R,24S,27S)-12-(aminomethyl)-21-benzyl-24-(1H-imidazol-5-ylmethyl)-15-(1H-indol-3-ylmethyl)-9-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-18-yl]propyl]guanidine is sourced from PubChem (CID 134463477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).