(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide

C29H50N10O3S — CID 155162183

IUPAC(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide
SMILESCC(C[C@@H](CCCN=C(N)N)C(C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)N[C@H](CCCCN=C(N)N)C(N)=O
InChIInChI=1S/C29H50N10O3S/c1-19(37-24(27(30)40)13-5-6-16-35-28(31)32)18-21(10-9-17-36-29(33)34)20(2)38-43(41,42)26-15-8-11-22-23(26)12-7-14-25(22)39(3)4/h7-8,11-12,14-15,19-21,24,37-38H,5-6,9-10,13,16-18H2,1-4H3,(H2,30,40)(H4,31,32,35)(H4,33,34,36)/t19?,20?,21-,24-/m1/s1
InChIKeyTYMGKSPHTTVMAD-XLYGXDRMSA-N
MW618.85 g/mol
LogP0.91
Rot. Bonds19

About (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide

(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide (PubChem CID 155162183) has the molecular formula C29H50N10O3S and a molecular weight of 618.85 g/mol. Its IUPAC name is (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide.

Molecular Properties

Compound Name(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide
PubChem CID155162183
Molecular FormulaC29H50N10O3S
Molecular Weight618.85 g/mol
Exact Mass618.38
IUPAC Name(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide
SMILESCC(C[C@@H](CCCN=C(N)N)C(C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)N[C@H](CCCCN=C(N)N)C(N)=O
InChIInChI=1S/C29H50N10O3S/c1-19(37-24(27(30)40)13-5-6-16-35-28(31)32)18-21(10-9-17-36-29(33)34)20(2)38-43(41,42)26-15-8-11-22-23(26)12-7-14-25(22)39(3)4/h7-8,11-12,14-15,19-21,24,37-38H,5-6,9-10,13,16-18H2,1-4H3,(H2,30,40)(H4,31,32,35)(H4,33,34,36)/t19?,20?,21-,24-/m1/s1
InChIKeyTYMGKSPHTTVMAD-XLYGXDRMSA-N
XLogP0.91
TPSA233.33 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 50.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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

but-2-enyl (2S)-5-(diaminomethylideneamino)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]pentanoate
CID 54418264
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanamide
CID 102509107
methyl (2S)-6-amino-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoate
CID 142152400
2-[4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxo-5-piperidin-1-ylpentyl]-1-ethylguanidine
CID 10074781
(2S)-N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanamide
CID 3080921
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]hexanoic acid
CID 14029644
6-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-N-hydroxyheptanamide
CID 87562715
(2S)-N-[(3S)-1-chloro-6-(diaminomethylideneamino)-2-oxohexan-3-yl]-1-[(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 11456681
(2R)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxy-3,3-ditritiopropanoic acid
CID 10759723
methyl (2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-hydroxypropanoate
CID 25041921
(2S)-N-[(2R)-1-amino-1-oxo-3-phenylmethoxypropan-2-yl]-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-4-methylpentanamide
CID 10995141
diethyl 2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]propanedioate
CID 3860107

Frequently Asked Questions

What is the IUPAC name of (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide?
The IUPAC name of (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide (CID 155162183) is (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide.
What is the SMILES notation for (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide?
The canonical SMILES for (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide is CC(C[C@@H](CCCN=C(N)N)C(C)NS(=O)(=O)c1cccc2c(N(C)C)cccc12)N[C@H](CCCCN=C(N)N)C(N)=O.
What is the InChIKey of (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide?
The InChIKey is TYMGKSPHTTVMAD-XLYGXDRMSA-N. The full InChI is InChI=1S/C29H50N10O3S/c1-19(37-24(27(30)40)13-5-6-16-35-28(31)32)18-21(10-9-17-36-29(33)34)20(2)38-43(41,42)26-15-8-11-22-23(26)12-7-14-25(22)39(3)4/h7-8,11-12,14-15,19-21,24,37-38H,5-6,9-10,13,16-18H2,1-4H3,(H2,30,40)(H4,31,32,35)(H4,33,34,36)/t19?,20?,21-,24-/m1/s1.
What are the key properties of (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide?
(2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide has a molecular weight of 618.85 g/mol, XLogP of 0.91, 19 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-(diaminomethylideneamino)-2-[[(4R)-7-(diaminomethylideneamino)-4-[1-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]ethyl]heptan-2-yl]amino]hexanamide is sourced from PubChem (CID 155162183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).