N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide

C36H46N6O3 — CID 143900777

IUPACN-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide
SMILESC/C=C\c1ccc(CC(=O)N2C[C@H](CCCN=C(N)N)N(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C[C@H]2C)cc1C
InChIInChI=1S/C36H46N6O3/c1-5-9-29-15-13-27(18-24(29)2)21-34(44)41-23-32(12-8-17-39-36(37)38)42(22-25(41)3)35(45)33(40-26(4)43)20-28-14-16-30-10-6-7-11-31(30)19-28/h5-7,9-11,13-16,18-19,25,32-33H,8,12,17,20-23H2,1-4H3,(H,40,43)(H4,37,38,39)/b9-5-/t25-,32+,33-/m1/s1
InChIKeyGWPHMFWWPAQRQB-PETICOFDSA-N
MW610.80 g/mol
LogP3.95
Rot. Bonds11

About N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide

N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide (PubChem CID 143900777) has the molecular formula C36H46N6O3 and a molecular weight of 610.80 g/mol. Its IUPAC name is N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide
PubChem CID143900777
Molecular FormulaC36H46N6O3
Molecular Weight610.80 g/mol
Exact Mass610.36
IUPAC NameN-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide
SMILESC/C=C\c1ccc(CC(=O)N2C[C@H](CCCN=C(N)N)N(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C[C@H]2C)cc1C
InChIInChI=1S/C36H46N6O3/c1-5-9-29-15-13-27(18-24(29)2)21-34(44)41-23-32(12-8-17-39-36(37)38)42(22-25(41)3)35(45)33(40-26(4)43)20-28-14-16-30-10-6-7-11-31(30)19-28/h5-7,9-11,13-16,18-19,25,32-33H,8,12,17,20-23H2,1-4H3,(H,40,43)(H4,37,38,39)/b9-5-/t25-,32+,33-/m1/s1
InChIKeyGWPHMFWWPAQRQB-PETICOFDSA-N
XLogP3.95
TPSA134.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.80
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 67245929
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[(2R)-2-(methanesulfonamido)-3-naphthalen-2-ylpropanoyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 11262409
2-[3-[1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-5-but-3-enyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 143412473
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-naphthalen-2-ylpropanoyl]-4-[2-(2,3-dihydro-1H-indol-3-yl)acetyl]-5-methylpiperazin-2-yl]propyl]guanidine
CID 89122466
2-[3-[(2S,5R)-1-[(1S,2R)-2-(4-chlorobenzoyl)cyclohexanecarbonyl]-5-methyl-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 69169851
2-[3-[(2S,5R)-1-[(2R)-3-(4-chlorophenyl)-2-(propan-2-ylamino)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine;methane
CID 158887508
2-[3-[(2S,5R)-5-benzyl-1-(3-methylbenzoyl)-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 89377046
2-[3-[(2S,5R)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]-5-methyl-4-(2-naphthalen-2-ylethyl)piperazin-2-yl]propyl]guanidine
CID 11455369
2-amino-1-[(2R,5S)-4-(2-amino-3-naphthalen-2-ylpropanoyl)-5-(4-hydroxybutyl)-2-methylpiperazin-1-yl]-3-naphthalen-2-ylpropan-1-one
CID 69168710
tert-butyl N-[(2R)-1-[(2S,5R)-2-(3-hydroxypropyl)-4-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropanoyl]-5-(2-methylpropyl)piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 59555841
2-amino-1-[(5R)-4-[2-amino-3-[4-methyl-3-[(Z)-prop-1-enyl]phenyl]propanoyl]-5-(2-methylpropyl)-2-[3-[(4-methyl-1,3-thiazol-2-yl)amino]propyl]piperazin-1-yl]-3-naphthalen-2-ylpropan-1-one;ethane
CID 143624025
2-[3-[(2S,5R)-5-benzyl-1-[3-(3,4-dichlorophenyl)benzoyl]-4-(2-naphthalen-2-ylacetyl)piperazin-2-yl]propyl]guanidine
CID 12000824

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide?
The IUPAC name of N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide (CID 143900777) is N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide?
The canonical SMILES for N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide is C/C=C\c1ccc(CC(=O)N2C[C@H](CCCN=C(N)N)N(C(=O)[C@@H](Cc3ccc4ccccc4c3)NC(C)=O)C[C@H]2C)cc1C.
What is the InChIKey of N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide?
The InChIKey is GWPHMFWWPAQRQB-PETICOFDSA-N. The full InChI is InChI=1S/C36H46N6O3/c1-5-9-29-15-13-27(18-24(29)2)21-34(44)41-23-32(12-8-17-39-36(37)38)42(22-25(41)3)35(45)33(40-26(4)43)20-28-14-16-30-10-6-7-11-31(30)19-28/h5-7,9-11,13-16,18-19,25,32-33H,8,12,17,20-23H2,1-4H3,(H,40,43)(H4,37,38,39)/b9-5-/t25-,32+,33-/m1/s1.
What are the key properties of N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide?
N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide has a molecular weight of 610.80 g/mol, XLogP of 3.95, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(2S,5R)-2-[3-(diaminomethylideneamino)propyl]-5-methyl-4-[2-[3-methyl-4-[(Z)-prop-1-enyl]phenyl]acetyl]piperazin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 143900777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).