N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide

C33H51N7O5 — CID 161393208

IUPACN-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
SMILESCc1ccc([C@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC2=O)cc1
InChIInChI=1S/C33H51N7O5/c1-21(2)27(42)39-32(4)15-7-8-18-36-29(44)26(23-13-11-22(3)12-14-23)38-30(45)33(16-5-6-17-33)40-28(43)24(20-25(32)41)10-9-19-37-31(34)35/h11-14,21,24,26H,5-10,15-20H2,1-4H3,(H,36,44)(H,38,45)(H,39,42)(H,40,43)(H4,34,35,37)/t24-,26-,32-/m1/s1
InChIKeyLWXQQRJMPBZIQE-GOBFPGLISA-N
MW625.82 g/mol
LogP2.04
Rot. Bonds7

About N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide

N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide (PubChem CID 161393208) has the molecular formula C33H51N7O5 and a molecular weight of 625.82 g/mol. Its IUPAC name is N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
PubChem CID161393208
Molecular FormulaC33H51N7O5
Molecular Weight625.82 g/mol
Exact Mass625.40
IUPAC NameN-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide
SMILESCc1ccc([C@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC2=O)cc1
InChIInChI=1S/C33H51N7O5/c1-21(2)27(42)39-32(4)15-7-8-18-36-29(44)26(23-13-11-22(3)12-14-23)38-30(45)33(16-5-6-17-33)40-28(43)24(20-25(32)41)10-9-19-37-31(34)35/h11-14,21,24,26H,5-10,15-20H2,1-4H3,(H,36,44)(H,38,45)(H,39,42)(H,40,43)(H4,34,35,37)/t24-,26-,32-/m1/s1
InChIKeyLWXQQRJMPBZIQE-GOBFPGLISA-N
XLogP2.04
TPSA197.87 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.82
LogP ≤ 52.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
The IUPAC name of N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide (CID 161393208) is N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
The canonical SMILES for N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide is Cc1ccc([C@H]2NC(=O)C3(CCCC3)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@](C)(NC(=O)C(C)C)CCCCNC2=O)cc1.
What is the InChIKey of N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
The InChIKey is LWXQQRJMPBZIQE-GOBFPGLISA-N. The full InChI is InChI=1S/C33H51N7O5/c1-21(2)27(42)39-32(4)15-7-8-18-36-29(44)26(23-13-11-22(3)12-14-23)38-30(45)33(16-5-6-17-33)40-28(43)24(20-25(32)41)10-9-19-37-31(34)35/h11-14,21,24,26H,5-10,15-20H2,1-4H3,(H,36,44)(H,38,45)(H,39,42)(H,40,43)(H4,34,35,37)/t24-,26-,32-/m1/s1.
What are the key properties of N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide?
N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide has a molecular weight of 625.82 g/mol, XLogP of 2.04, 7 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(8R,11R,18R)-8-[3-(diaminomethylideneamino)propyl]-11-methyl-18-(4-methylphenyl)-7,10,17,20-tetraoxo-6,16,19-triazaspiro[4.15]icosan-11-yl]-2-methylpropanamide is sourced from PubChem (CID 161393208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).