(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide

C24H36N4O6 — CID 57321874

IUPAC(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide
SMILESCOC(OC)[C@@]1(C(C)C)C(=O)c2ccccc2C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C24H36N4O6/c1-14(2)24(23(33-4)34-5)19(29)16-10-6-7-11-17(16)22(32)28(24)21(31)15(3)27-20(30)18(26)12-8-9-13-25/h6-7,10-11,14-15,18,23H,8-9,12-13,25-26H2,1-5H3,(H,27,30)/t15-,18-,24+/m0/s1
InChIKeyYUZNBTSJWFEHHZ-VRXSFPRUSA-N
MW476.57 g/mol
LogP0.83
Rot. Bonds11

About (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide

(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide (PubChem CID 57321874) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

Compound Name(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide
PubChem CID57321874
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide
SMILESCOC(OC)[C@@]1(C(C)C)C(=O)c2ccccc2C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN
InChIInChI=1S/C24H36N4O6/c1-14(2)24(23(33-4)34-5)19(29)16-10-6-7-11-17(16)22(32)28(24)21(31)15(3)27-20(30)18(26)12-8-9-13-25/h6-7,10-11,14-15,18,23H,8-9,12-13,25-26H2,1-5H3,(H,27,30)/t15-,18-,24+/m0/s1
InChIKeyYUZNBTSJWFEHHZ-VRXSFPRUSA-N
XLogP0.83
TPSA154.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2R)-2,6-diaminohexanoyl]amino]propanoic acid
CID 54238921
(2S)-2-(2,6-diaminohexanoylamino)propanoic acid
CID 130447045
2-[[2-(2,6-diaminohexanoylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 18222554
(2S)-2,6-diamino-N-[1-(2-hydroxyphenyl)propan-2-yl]hexanamide
CID 156568497
(2S)-2,6-diamino-N-[(2S)-1-phenylpropan-2-yl]hexanamide;dihydrochloride
CID 76973395
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
CID 25142509
(2S)-2,6-diamino-N-[(2S)-1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 71771494
2,6-diamino-N-[1-[(4-methoxynaphthalen-2-yl)amino]-1-oxopropan-2-yl]hexanamide;dihydrochloride
CID 171326285
benzyl 6-amino-2-(2,6-diaminohexanoylamino)hexanoate
CID 57051472
(2S)-2,6-diamino-N-(1-phenylpropan-2-yl)hexanamide;methanesulfonic acid
CID 169442795
(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421896
(2S)-2,6-diamino-N-[(2R)-3-hydroxy-1-oxo-1-[(12-oxo-10H-isoindolo[1,2-b]quinazolin-8-yl)amino]butan-2-yl]hexanamide
CID 59964909

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide?
The IUPAC name of (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide (CID 57321874) is (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide.
What is the SMILES notation for (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide?
The canonical SMILES for (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide is COC(OC)[C@@]1(C(C)C)C(=O)c2ccccc2C(=O)N1C(=O)[C@H](C)NC(=O)[C@@H](N)CCCCN.
What is the InChIKey of (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide?
The InChIKey is YUZNBTSJWFEHHZ-VRXSFPRUSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-14(2)24(23(33-4)34-5)19(29)16-10-6-7-11-17(16)22(32)28(24)21(31)15(3)27-20(30)18(26)12-8-9-13-25/h6-7,10-11,14-15,18,23H,8-9,12-13,25-26H2,1-5H3,(H,27,30)/t15-,18-,24+/m0/s1.
What are the key properties of (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide?
(2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide has a molecular weight of 476.57 g/mol, XLogP of 0.83, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,6-diamino-N-[(2S)-1-[(3S)-3-(dimethoxymethyl)-1,4-dioxo-3-propan-2-ylisoquinolin-2-yl]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 57321874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).